Article
Chemistry, Physical
Anna Yu. Samsonova, Irina V. Krauklis, Yuri V. Chizhov, Nikita I. Selivanov, Alexei V. Emeline, Yury V. Kapitonov
Summary: In this work, polarized Raman spectroscopy is used to study the internal vibrations of the 3-cyanopyridinium cation in the halide post-perovskite (3cp)PbBr3. Vibrational frequencies and intensities of a single cation are calculated using density functional theory, and selection rules for cation vibrations in the crystal are established. These rules, along with modeling results, are used to identify the internal vibrations of the cation in the Raman spectrum of the crystal. Narrow and isolated internal vibrations of cations can be used as spectators of the crystalline environment.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Anna Yu. Samsonova, Irina V. Krauklis, Yuri V. Chizhov, Nikita I. Selivanov, Alexei V. Emeline, Yury V. Kapitonov
Summary: In this study, polarized Raman spectroscopy was used to investigate the internal vibrations of the 3-cyanopyridinium cation in the halide post-perovskite (3cp)PbBr3 crystal. The vibrational frequencies and intensities of the Raman signal were calculated for a single cation using density functional theory. Selection rules for cation vibrations in the crystal were established and used to identify the internal vibrations of the cation in the Raman spectrum. Narrow and isolated internal cation vibrations can serve as indicators of the crystalline environment.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Camilla Soares, Anna R. Ley, Brittany C. Zehner, Patrick W. Treacy, James A. Phillips
Summary: This study investigates the properties of fluoropyridine-HCl complexes in different matrix environments, revealing the impact of fluorination on hydrogen bond strength and the influence of dielectric media on structural and bonding properties. It also analyzes the trends in how fluorine substitution affects hydrogen bond strength and explores the effects of dielectric media on structural and bonding properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Spectroscopy
Irina V. Krauklis, Anna Yu Samsonova, Nikita I. Selivanov, Yury V. Kapitonov, Yuri V. Chizhov
Summary: Internal vibrations of organic cations in halide perovskites are useful for studying crystal structures, especially N-H vibrations which are highly influenced by the crystal field.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Hui Peng, Ye Tian, Zhenheng Zhang, Xinxin Wang, Tao Huang, Tiantian Dong, Yonghao Xiao, Jianping Wang, Bingsuo Zou
Summary: Recently, Cu(I)-based metal halides have attracted great attention for their intriguing structures and optoelectronic properties. A zero-dimensional organic copper bromide hybrid was synthesized, showing a bright broadband cyan emission with a PLQY of 55% and exceptional antiwater stability. This work demonstrates the potential of Cu(I) as a high antiwater stability luminescent material with appropriate organic ligands, paving the way for lead-free metal halides with high antiwater properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
A. Dominic Fortes, Stewart F. Parker
Summary: This study re-investigated the structure and vibrational spectroscopy of iron pentacarbonyl in the solid state. It was found that a displacive ferroelastic phase transition occurs at 105K, and the possible cause of this transition was proposed. Neutron vibrational spectroscopy allowed the observation of previously unobserved fundamentals.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Volodymyr Dzhagan, Olga Kapush, Nazar Mazur, Yevhenii Havryliuk, Mykola I. Danylenko, Serhiy Budzulyak, Volodymyr Yukhymchuk, Mykhailo Valakh, Alexander P. Litvinchuk, Dietrich R. T. Zahn
Summary: CZTTe is an inexpensive quaternary semiconductor that shows potential for applications such as IR photodetectors and solar cells. Synthesized through a low-cost, low-temperature colloidal method in water, CZTTe nanocrystals demonstrate good crystallinity. The study suggests that CZTTe could be an affordable alternative for these applications.
Article
Chemistry, Inorganic & Nuclear
M. A. Bondarenko, S. Adonin
Summary: The reaction of Zn(NO3)(2)center dot 6H(2)O, 2-iodobenzoic acid (2-IBA), and 4-ethyl- or 3-chloropyridine results in the formation of binuclear neutral complexes [Zn-2(2-IBA)(4)L-2] (L = 3-ClPy (1), 4-EtPy (2)), with specific noncovalent interactions in the structure of 2.
JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Mikhail A. Vershinin, Marianna I. Rakhmanova, Alexander S. Novikov, Maxim N. Sokolov, Sergey A. Adonin
Summary: Reactions between Zn(II) dihalides and 2-halogen-substituted pyridines produce a series of heteroleptic molecular complexes, which exhibit luminescence in a solid state with the best quantum yield exceeding 21%.
Article
Materials Science, Ceramics
X. Y. Zhang, F. Yang, S. K. Zhu, X. Chen, K. M. Qin, T. S. Wang, H. B. Peng
Summary: Borosilicate glass is a promising material for immobilization of high-level radioactive waste, and its leaching behavior is crucial for the safety of HLW deep geological disposal.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Physics, Applied
Li Dai, Ziqian Xu
Summary: Zn (1, 3, 5, 7 mol.%): Dy: LiNbO3 crystals were prepared using the traditional vertical pull-up method. ICP-AES analysis test showed that the effective segregation coefficients of Zn2+ and Dy3+ decreased with increasing Zn2+ concentration. XRD analysis test revealed that the lattice size first increased and then decreased. IR analysis showed a blue-shifted absorption spectrum with two peaks. Research demonstrated that when the Zn content reached or exceeded the threshold value, a non-intrinsic defect Zn-Li(+) and Zn-Nb(3-) was introduced by replacing NbLi4+, resulting in increased photodamage resistance via charge self-compensating defect groups.
MODERN PHYSICS LETTERS B
(2022)
Article
Chemistry, Inorganic & Nuclear
Bo Zhang, Jun Li, Ming Pang, Xue Chen, Meng-Zhen Liu
Summary: In this study, two [Co(bipy)(3)](3+)-templated silver halobismuthate hybrids were isolated using in situ-generated metal complexes as structural decorating agents. The compounds exhibited nonperovskite structures and showed semiconductor properties with visible light response.
INORGANIC CHEMISTRY
(2022)
Article
Food Science & Technology
Yi Xu, Anastasios Koidis, Xingguo Tian, Sai Xu, Xiaoyan Xu, Xiaoqun Wei, Aimin Jiang, Hongtao Lei
Summary: In this study, a Bayesian-based decision fusion technique was developed to identify codfish using near infrared and Raman spectroscopy. The Bayesian model showed significantly better classification performance compared to other spectroscopic methods and data fusion methods.
Article
Chemistry, Physical
Mengmeng Song, Shixing Zhu, Zihao Jiao, Zhisong Ou, Ya Liu, Liejin Guo
Summary: In this study, the various structures and charge characteristics of supercritical water with different densities were investigated using first-principles molecular dynamic method. It was found that supercritical water has a looser structure and weaker polarity than liquid water, promoting the solubility of organics and reactivity of water. The hydrogen bonds and spectrum of supercritical water change as the temperature rises, especially upon crossing the supercritical point.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Thomas M. C. McFadden, Nicole Moon, Frank E. Marshall, Amanda J. Duerden, Esther J. Ocola, Jaan Laane, Gamil A. Guirgis, G. S. Grubbs
Summary: The molecules 1,1-difluorosilacyclopent-3-ene (3SiCPF(2)) and silacyclopent-3-ene (3SiCP) were synthesized and studied using CP-FTMW spectroscopy. The spectra of both molecules show splitting phenomena, and the molecular configurations were determined through fitting analysis. The results are consistent with high-level calculations, providing a basis for further research.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Spectroscopy
S. Akyuz, T. Akyuz, O. Celik, C. Atak
JOURNAL OF APPLIED SPECTROSCOPY
(2018)
Article
Chemistry, Physical
Sevim Akyuz, Tanil Akyuz
APPLIED CLAY SCIENCE
(2018)
Article
Biochemistry & Molecular Biology
Sefa Celik, Ali Tugrul Albayrak, Sevim Akyuz, Aysen E. Ozel
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2019)
Article
Biochemistry & Molecular Biology
Sefa Celik, Funda Ozkok, Aysen E. Ozel, Yesim Muge Sahin, Sevim Akyuz, Belgi Diren Sigirci, Beren Basaran Kahraman, Hakan Darici, Erdal Karaoz
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2020)
Article
Biochemistry & Molecular Biology
Sefa Celik, Ali Tugrul Albayrak, Sevim Akyuz, Aysen E. Ozel
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2020)
Article
Chemistry, Medicinal
Serda Kecel-Gunduz, Yasemin Budama-Kilinc, Rabia Cakir-Koc, Tolga Zorlu, Bilge Bicak, Yagmur Kokcu, Zeynep Kaya, Aysen E. Ozel, Sevim Akyuz
CURRENT COMPUTER-AIDED DRUG DESIGN
(2020)
Article
Chemistry, Analytical
Sevim Akyuz, Farhad Guliyev, Sefa Celik, Aysen E. Ozel, Valeh Alakbarov
VIBRATIONAL SPECTROSCOPY
(2019)
Article
Spectroscopy
E. Akalin, S. Celik, S. Akyuz
JOURNAL OF APPLIED SPECTROSCOPY
(2020)
Article
Chemistry, Physical
Yagmur Kokcu, Serda Kecel-Gunduz, Yasemin Budama-Kilinc, Rabia Cakir-Koc, Bilge Bicak, Tolga Zorlu, Aysen E. Ozel, Sevim Akyuz
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Pharmacology & Pharmacy
Serda Kecel-Gunduz, Yasemin Budama-Kilinc, Rabia Cakir-Koc, Tolga Zorlu, Bilge Bicak, Yagmur Kokcu, Aysen E. Ozel, Sevim Akyuz
DARU-JOURNAL OF PHARMACEUTICAL SCIENCES
(2020)
Article
Biochemistry & Molecular Biology
Sefa Celik, Ali Tugrul Albayrak, Sevim Akyuz, Aysen E. Ozel, Belgi Diren Sigirci
Summary: Density functional theory calculations were used to predict the molecular geometry and electrostatic potential of the synthesized compound CL-Gly, along with molecular docking study to understand its interaction with DNA. Antibacterial activities against both Gram-positive and Gram-negative bacteria were determined, and in silico ADMET study showed good drug-like behavior and non-toxic nature of the compound, suggesting its importance in drug discovery.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Songul Eglence-Bakir, Sefa Celik, Musa Sahin, Aysen E. Ozel, Sevim Akyuz, Bahri Ulkuseven
Summary: A new nickel(II) complex has been synthesized and structurally analyzed by experimental and theoretical methods, showing strong binding affinity to DNA residues and potential for drug development. The compound also exhibits good oral drug-like actions and non-toxic nature in in silico ADMET analysis, suggesting it could be a model molecule for drug development.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Yasemin Budama-Kilinc, Serda Kecel-Gunduz, Rabia Cakir-Koc, Bahar Aslan, Bilge Bicak, Yagmur Kokcu, Aysen E. Ozel, Sevim Akyuz
Summary: The study aimed to design a drug delivery nano-system using GHK, a natural growth-modulating peptide, against glioblastoma cancer. The optimized PCL nanoparticles showed efficient encapsulation and loading of GHK, exhibiting anticancer effects on glioblastoma cells in vitro. The sustained release behavior and cytotoxicity tests suggest the potential use of GHK-loaded PCL nanoparticles for glioblastoma cancer therapy.
INTERNATIONAL JOURNAL OF PEPTIDE RESEARCH AND THERAPEUTICS
(2021)
Article
Spectroscopy
Sefa Celik, Nuray Bekoz Ullen, Sevim Akyuz, Aysen E. Ozel
Summary: Micro-Raman spectroscopy technique combined with multivariate statistical analysis was used to investigate the worn surfaces and metallurgical changes in chemical vapor deposition-applied cutting inserts. The analysis showed clear differences between worn and unused cutting inserts, indicating changes in coating structure and chemical composition due to wear.
SPECTROSCOPY LETTERS
(2022)
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)