Article
Chemistry, Physical
Changjiao Shang, Chaofan Sun, Yuanzuo Li
Summary: In this study, the effects of different functional groups on the ESIPT properties and electronic spectra of HBYP-based derivatives were explored using density functional theory and time-dependent density functional theory methods. The results showed that ESIPT process is easily triggered for HBYP and its derivatives upon photo-excitation, and HAYP exhibited the largest proton transfer barrier at the S1 state. Therefore, regulating the ESIPT characteristics of molecules via functional group substitution can further affect their fluorescence properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Min Ma, Yajie Zhang, Chaofan Sun
Summary: In this study, the substitution effect of different electron-donating and electron-withdrawing groups on the electron spectra and excited state intramolecular proton transfer (ESIPT) properties of a chromophore BOM-1 was investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The results showed that electron-withdrawing groups enhance the forward ESIPT process and increase the Stokes shift. Moreover, introducing both electron-withdrawing and electron-donating groups significantly enlarge the Stokes shift and energy barrier of the forward ESIPT reaction.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Xiuning Liang, Zhengyi Zhang, Hua Fang
Summary: The effect of substitution position on excited state intramolecular proton transfer (ESIPT) process and photophysical properties were systematically investigated in this study. The introduction of the strong electron-withdrawing group (-CN) at different positions enhanced the intramolecular hydrogen bond (IHB) of the designed compounds in the excited state, promoting the ESIPT process. Different pathways were observed for ESIPT in the compounds, with variations in energy barriers. The introduction of -CN group resulted in a red-shift of absorption and fluorescence peaks, which correlated with the S0 and S1 energy gap between HOMO and LUMO.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Spectroscopy
Yu Wan, Qi Li, Lixia Zhu, Yongfeng Wan, Lu Yan, Meilin Guo, Hang Yin, Ying Shi
Summary: Fluorescent probes with excited state intramolecular proton transfer (ESIPT) properties are crucial in life science and material science research. Guo et al. designed a control compound, 3-hydroxy-2-(6-Methoxynaphthalen-2-yl)4H-chromen-4-one (MNC), for dual-color fluorescence imaging of lipid droplets and endoplasmic reticulum (ER). They expected the ESIPT process to be turned off in ER with high water content. However, contrary to expectations, the fluorescence intensity of the enol* state in water was severely quenched. By utilizing ultrafast spectrum, steady-state fluorescence spectrum, and potential energy surface, the mechanism of the ESIPT process of MNC turning off in water was revised, and the importance of aggregated states formation was highlighted.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Spectroscopy
Yunjian Cao, Changjiao Shang, Zefei Zheng, Chaofan Sun
Summary: This study investigates the effect of amino and cyano groups on the excited-state intramolecular proton transfer behavior and photophysical properties by designing four probe molecules. The results provide a theoretical basis for the design and synthesis of more sensitive fluorescent probes for the detection of hydrazine.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Zhiling Ding, Sujun Ji, Jinfeng Zhao, Daoyuan Zheng
Summary: In this study, the excited state proton transfer behaviors of TFAQ and its derivatives in different solvents were investigated through a combination of experiments and theoretical calculations. The results showed that the solvent and substitution position differences can influence the proton transfer process of the molecules.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Dongbo Zhao, Xin He, Paul W. Ayers, Shubin Liu
Summary: Accurately and efficiently determining the polarizabilities of excited states is a challenge in both experimental and computational studies. This research demonstrates that density-based functions can be used to predict excited-state polarizabilities and verifies their correlation and predictability through experiments.
Article
Chemistry, Physical
Taylor D. Krueger, Janak Solaris, Longteng Tang, Liangdong Zhu, Carter Webber, Ray C. Van Court, Seri C. Robinson, Oksana Ostroverkhova, Chong Fang
Summary: Proton transfer plays a crucial role in the functional properties of light-sensitive organic molecules, with the organic pigment Draconin Red exhibiting two tautomers that may dominate different crystal structures. Dynamic equilibrium from excited-state intramolecular proton transfer was observed on both fast and slow time scales. Incorporating electron donating and/or withdrawing groups may enhance the electronic and photonic performance of this naturally derived small molecule in both solution and solid states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Juhee Dewangan, Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: This study investigates the hydrogen storage performance of Li-decorated psi-graphene using density functional theory simulations. The results show that Li atoms strongly bind with psi-graphene, allowing for the binding of multiple hydrogen molecules with suitable binding energy, high gravimetric capacity, and optimal desorption temperature. The Li-decorated psi-graphene demonstrates potential for high-capacity hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Xiuning Liang, Zhengyi Zhang, Hua Fang
Summary: In order to investigate the atomic substitution effect on luminescent properties and excited state intramolecular proton transfer (ESIPT) behaviors, three new compounds BIHMB, TPHBM1, and TPHMB2 were designed based on a reference compound BTHMB. The absorption and fluorescence spectra were simulated, and the frontier molecular orbitals (FMOs) were analyzed. The atomic substitution influenced the electronic spectra, and the intramolecular hydrogen bonds (IHBs) were enhanced in the excited state. The ESIPT processes exhibited different speeds and directions depending on the IHBs and atomic substitutions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Guotao Sun, Hua Fang
Summary: This study uses density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to explore the spectral characteristics and excited state intramolecular proton transfer (ES-IPT) processes of 3-(benzo[d]thiazol-2-yl)-2-hydroxy-5-methylbenzaldehyde (BTFM-OH) and its derivatives. The substitution of the sulfur (S) atom in the thiazole ring with O/Se atom (BOFM-OH/BSeFM-OH) shows a red-shift in absorption and fluorescence wavelengths, indicating a decreasing order of HOMO-LUMO gaps. The intramolecular hydrogen bonds (IHBs) are enhanced in the S1 state, favoring the ESIPT process. The atomic electron-withdrawing ability of heteroatoms decreases from O to S and Se, leading to stronger IHBs and easier occurrence of the ESIPT process.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Murillo H. Queiroz, Tiago V. Alves, Roberto Rivelino
Summary: We examined the photoionization pathways of naphthalene, 1-cyanonaphthalene, and 2-cyanonaphthalene in complex with the water dimer to gain insight into the photodissociation process in the interstellar medium (ISM). Using density functional theory (DFT) and time dependent DFT (TD-DFT), we analyzed the bonding pattern, rotational properties, energy complexation, spectra, and ionic trends of possible photoproducts. Our findings suggest that CT excitations occur from localized occupied MOs in the aromatic molecules to mixed unoccupied MOs in the complexes in high-radiation regions of the ISM, favoring cationic aromatic species. The photoabsorption spectra depend on the type of intermolecular interaction and the position of the cyano-functional group in naphthalene, with O-H center dot center dot center dot pi complexes playing a more significant role in the photodissociation of hydrated naphthalene.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Spectroscopy
Jianhui Han, Haichao Cui, Baosheng Du, Yongzan Zheng, Gaoping Feng, Jifei Ye
Summary: In this study, the excited-state intramolecular proton transfer process of HBT-d-NO2 under different surrounding environments was investigated using DFT and TDDFT. The optimized molecular structure indicated a strengthening of intramolecular hydrogen bonding in the first excited state. The presence of significant intramolecular charge transfer in HBT-d-NO2 was observed in the frontier molecular orbitals. The results showed that proton transfer was hindered in the ground state but became easier in the first excited state, particularly in the solid phase.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Electrochemistry
Jun Huang
Summary: This study presents a field theoretic derivation for the free energy of electrolyte solution, introducing a reference system to describe non-electrostatic interactions between charged particles. By combining classical and quantum mechanical parts, a hybrid density-potential functional for the electric double layer grand canonical potential is obtained. Numerical implementation demonstrates the model's effectiveness, particularly showing oscillating density of counterions near the metal surface when using the FMT for the reference system.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Applied
Mengshi Wang, Yuanheng Wang, Renjian Hu, Ruoxin Li, Zhigang Shuai, Yen Wei
Summary: The current research on mechanochromic molecules lacks design ideas, focusing mainly on different molecular skeletons and functional groups. In this study, a group of cyano-modified TPE derivatives with different substitution sites were synthesized, and the meta-substituted mCN showed inert mechanochromic property, while the ortho- or para-substituted isomers exhibited emission wavelength shift. Through experimental data and theoretical calculations, the influence of substitution sites on mechanochromic property was clarified, and the application of the TPECN series in erasable printing and coding was explored.
Article
Chemistry, Physical
Yajie Zhang, Changjiao Shang, Yunjian Cao, Chaofan Sun
Summary: The photoprotection mechanisms of three chalcones (EDDP, EDPO, and EDHP) were investigated in both gas phase and glycerol solvent using density functional theory and quantum mechanics/molecular mechanics methods. The study found that the intramolecular hydrogen bonds of the three molecules were enhanced in the S1 state, facilitating proton transfer. Proton transfer was observed in the gas phase but not in glycerol solvent due to energy barriers. The absorption spectra of the chalcones covered the entire ultraviolet region, and their fluorescence spectra extended to visible and infrared regions. The geometric structure twisting of the molecules in glycerol solvent led to diminished fluorescence peak strengths.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Zifu Zang, Ying Yu, Peng Song, Fengcai Ma, Yuanzuo Li
Summary: This study systematically investigated and designed several configurations of nonfused acceptors at the micro level. The designed DBPT series exhibited narrower gaps, broader absorption range, larger electron-accepting power, and improved charge separation. The PBDB-T/DBPT-4F device showed a better power conversion efficiency of 14.69% due to improved interfacial transfer properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Jun-Jie Wu, Shuwen Yu, Yanping Liu, Chang-Cun Yan, Wan-Ying Yang, Wanfeng Xie, Xue-Dong Wang, Chaofan Sun, Liang-Sheng Liao
Summary: Organic semiconductor molecules with chemical tunability and large stimulated emission cross section are promising candidates for laser gain medium. The lack of effective energy-level systems with high optical gain is a major obstacle for telecom-wavelength organic lasers. This study investigates the effects of molecular conformation-dependent energy gain systems on lasing emission properties based on organic polymorphs and provides guidelines for constructing efficient energy-level gain systems for high-gain organic semiconductor laser materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Applied
Qi Li, Lixia Zhu, Yu Wan, Yongfeng Wan, Jianbo Gao, Hang Yin, Ying Shi
Summary: Acceleration of ultrafast processes is crucial for enhancing the photoelectric conversion efficiency of dye-sensitized solar cells (DSSCs) based on hydrogen-bonded coumarin-methanol complexes. By introducing pressure as an external driver, both the internal conversion (IC) and intermolecular charge transfer (inter-CT) processes can be accelerated simultaneously without changing the molecular configuration. The acceleration of IC and inter-CT processes is achieved by enhancing intermolecular hydrogen bonds under pressure. This study provides a promising approach for boosting the photoelectric conversion efficiency of DSSCs.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Hongyan Mu, Hui Li, Chaofan Sun, Jiaan Gao, Min Yang, Chao Xin, Guangyong Jin
Summary: In this study, we used density functional theory and time-dependent density functional theory to compare and analyze the competing mechanisms of excited state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) process of an organic molecule in protic and aprotic solvents. The results showed that the molecule undergoes excited state intramolecular proton transfer (ESIPT) in the aprotic solvent, while ESIPT is inhibited and the coupling process of excited state double proton transfer and TICT occurs in the protic solvent. Our analysis of potential energy surfaces revealed that the molecule in the aprotic solvent is more inclined towards the TICT-ESIPT-reverse TICT process to implement the ESIPT. In the protic solvent, the observed redshift of the fluorescence spectra is attributed to the excited state double proton transfer induced TICT process. This study provides insights into switching the competing mechanisms of ESPT and TICT through different solvents and can contribute to the synthesis and development of efficient molecular photoswitches.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Mengtao Li, Xiaoyi Yang, Mingchen Zhao, Changjiao Shang, Dandan Wang, Junjie Li, Chaofan Sun, Lingling Wang
Summary: Although anthraquinones with excellent radical scavenging activities have attracted significant scientific interest, there is limited systematic theoretical research on their antioxidant mechanisms. This study comprehensively investigates the influence of electron-withdrawing and donating substituents on the antioxidant activity of 1,8-Dihydroxyanthraquinone and its analogues in acetonitrile using quantum chemistry methods. Important parameters related to three primary antioxidant mechanisms are revealed, and potential energy curves confirm the availability of forward proton transfer processes in the excited state. Additionally, a relationship between ESIPT and antioxidant activity is established, identifying DHAQ-COOH as a promising free radical scavenger upon photoexcitation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Optics
Y. O. N. G. F. E. N. G. Wan, B. O. LI, Y. U. L. I. A. N. G. Liu, D. O. N. G. W. E. Wang, L. I. X. I. A. Zhu, Q. I. LI, H. A. N. G. Yin, C. A. I. L. O. N. G. Liu, M. I. N. G. X. I. N. G. Jin, J. I. A. N. B. O. Gao, Y. I. N. G. Shi
Summary: A new design strategy is used to activate a new fluorescence channel and enhance the aggregation-induced emission (AIE) efficiency in (E)-1-(((4-(diphenylamino)phenyl)imino)methyl)naphthalen-2-ol. The activation is induced by pressure, which restricts twisted intramolecular charge transfer (TICT) and intramolecular vibration, resulting in increased AIE efficiency. This approach provides a new strategy for the development of stimulus-responsive smart-switch materials.
Article
Chemistry, Applied
Jie Guo, Hang Yin, Wentian Zhang, Xin Zhao, Huifang Zhao, Ying Shi
Summary: Sulfur-containing hydrogen bonds have significant potential in gene and protein engineering. This study investigates the excited-state intramolecular proton transfer (ESIPT) reaction of the thiol proton in a series of sulfur-containing H-bonded molecules, revealing the relationship between excited-state properties and luminescence properties. The findings provide insights into the luminescence mechanism of sulfur-containing H-bonded molecules and offer guidance for the synthesis and design of luminescent materials."
Article
Chemistry, Physical
Min Ma, Yajie Zhang, Chaofan Sun
Summary: In this study, the substitution effect of different electron-donating and electron-withdrawing groups on the electron spectra and excited state intramolecular proton transfer (ESIPT) properties of a chromophore BOM-1 was investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The results showed that electron-withdrawing groups enhance the forward ESIPT process and increase the Stokes shift. Moreover, introducing both electron-withdrawing and electron-donating groups significantly enlarge the Stokes shift and energy barrier of the forward ESIPT reaction.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang
Summary: This study explores the photophysical properties and antiradical abilities of six flavonoids using density functional theory and time-dependent density functional theory methods. The absorption spectra of the flavonoids cover the entire ultraviolet region and meet the requirements for sunscreen. The hydroxyl groups in the A- and C-rings of the compounds mainly affect their maximum absorption peaks. The most active site for scavenging free radicals is the O4-H4 site of myricetin, indicating that intramolecular hydrogen bonding significantly enhances molecular antiradical abilities. In conclusion, tactfully altering the position of the hydrogen group is beneficial for regulating the photophysical properties and antiradical abilities of flavonoids.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Lixia Zhu, Qi Li, Yongfeng Wan, Meilin Guo, Lu Yan, Hang Yin, Ying Shi
Summary: This study successfully simulates the nuclear-electron interaction in the charge transfer process of thymine-adenine-thymine (TAT) and reveals the oscillating phenomenon and high proportion of charge transfer in TAT. The position of the hydrogen bond fluctuates regularly. The study also demonstrates that the vibrational coupling between nucleus and electron induces coherent electron transfer in TAT.
Article
Chemistry, Physical
Xin Zhao, Hang Yin, Wentian Zhang, Jie Guo, Ying Shi
Summary: We conducted a study on the interplay between excited state intramolecular proton transfer (ESIPT) and spin-orbit coupling (SOC) in the molecule 10-hydroxy-11H-benzo[b]fluoren-11-one (10-HHBF) using time-dependent density functional theory and femtosecond transient absorption spectroscopy. Our findings include a reevaluation of the luminescence mechanism for 10-HHBF as an ESIPT fluorophore, as well as the discovery of intersystem crossing (ISC) following proton transfer. We also found that 10-HHBF displays an SOC enhancement induced by ESIPT, which hinders its application as a single-molecule white light emitter (SMWLE).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lixia Zhu, Qiao Zhou, Yongfeng Wan, Qi Li, Yu Wan, Hang Yin, Ying Shi
Summary: The vibrational coupling between the nucleus and electrons plays a crucial role in determining the ultrafast charge transfer rate of DNA biological systems. However, this coupling has been largely ignored in typical DNA base pairs like the guanine-cytosine (G-C) base pair. In this study, we used ab initio molecular dynamics and Ehrenfest dynamics to simulate the nucleus-electron interaction in the coherent charge transfer of G-C. We found that G-C exhibits periodic oscillations in charge separation, molecular orbitals, non-covalent interactions, and transition density matrix, with a period of about 10 fs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Spectroscopy
Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang
Summary: This study investigates the absorption capacities and antioxidant activities of four stilbene derivatives using computational chemistry and DPPH radical scavenging experiment. The results show that these compounds can effectively absorb UV rays and protect against UVB radiation, while also exhibiting strong antioxidant activities. EHDB and HPTP perform the best and are suitable for sunscreen formulation.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Wentian Zhang, Hang Yin, Jie Guo, Xin Zhao, Ying Shi
Summary: The aggregation-induced emission (AIE) effect is a phenomenon with great potential applications in various fields. In this study, we investigated the excited state dynamics of the HBT-H-H molecule and found that the AIE effect can enhance luminescence by inhibiting certain molecular motions. This work not only contributes to a deeper understanding of molecular behavior, but also provides guidance for the synthesis of AIE materials with favorable performance.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
