Article
Crystallography
Diego Ramirez-Contreras, Amalia Garcia-Garcia, Brenda L. Sanchez-Gaytan, Laura E. Serrano-de la Rosa, Francisco J. Melendez, Duane Choquesillo-Lazarte, Antonio Rodriguez-Dieguez, Maria Eugenia Castro, Enrique Gonzalez-Vergara
Summary: Citrulline is a non-protein amino acid found in watermelon. Researchers synthesized and characterized a copper bis-citrullinato complex and found its polymeric nature and insolubility make it unsuitable for potential anticancer chemicals. However, the facile synthesis of D-Citrulline could open up new applications for this interesting amino acid.
Article
Chemistry, Physical
Ruchi Gaur
Summary: A new bischalcone BCH has been synthesized and characterized. The formation of supramolecular architecture is attributed to C-H...O and C-H...Jc intermolecular non-covalent interactions. Comprehensive Hirshfeld surface analysis and 2D fingerprint plots reveal the presence of these interactions and the contributions of individual atoms. The dominance of dispersion energy is demonstrated by Hirshfeld energy framework calculations. DFT calculations provide energetic evaluation of the non-covalent interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Anu Radha, Pretam Kumar, Tahira Firdoos, Puneet Sood, Namrata Rani, Vikas, Sushil Kumar Pandey
Summary: Three tetraphenylarsonium dithiophosphate salts were crystallized in different space groups and stabilized by various non-covalent interactions. The interactions were quantified through thorough Hirshfeld surface analysis, revealing potential nucleophilic and electrophilic attack sites within the molecules. Computational data indicated good agreement between experimental values and optimized structural parameters.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Ikram Jomaa, Noureddine Issaoui, Thierry Roisnel, Houda Marouani
Summary: This paper discusses the crystal structure of a new non-centrosymmetric organic-inorganic hybrid material, providing insights into its crystallographic parameters and intermolecular interactions using experimental and computational methods.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Michal Pochec, Karol Kulacz, Jaroslaw J. Panek, Aneta Jezierska
Summary: Substitution of -Br and -O-H in 1,4-naphthoquinone and its derivatives was studied using a multifactor approach. Three groups of models were developed based on classical Density Functional Theory (DFT), showing the significant influence of substituents on the electronic structure and geometry, especially the formation of intramolecular hydrogen bonds. Further analysis revealed the cooperative effects of double -O-H substitution in the core of the molecule and the impact of bromine substitutions on bridge dynamics.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
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
Materials Science, Multidisciplinary
N. Kanagathara, M. K. Marchewka, M. Thirunavukkarasu, S. Selvaraj, Jan Janczak, An-Ya Lo
Summary: This study investigated the structure, stability, and properties of ADMA crystals. The crystal structure was determined to be orthorhombic with four molecules per unit cell. Density functional theory calculations were used to analyze the bonding interactions, excitation energies, and vibrations of ADMA. The energy of interaction between L-arginine and 3,3-dimethylacrylic acid molecules was calculated, and the charge transport between the cation and anion was determined. The nonlinear optical activity and anti-breast cancer activity of ADMA crystals were also examined.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Wenhui Xing, Hongmei Yu, Baoxi Zhang, Meiju Liu, Li Zhang, Fengfeng Wang, Ningbo Gong, Yang Lu
Summary: This study explores the weak non-covalent intermolecular interactions of donepezil polymorphs using various computational methods. The results show that analysis using the Hirshfeld surface method provides clear insights into these interactions. Theoretical calculations also reveal different interaction energies between different crystalline forms of donepezil, which may contribute to the differences in their physical-chemical properties.
Article
Chemistry, Organic
M. Ganga, C. Kalaivanan, K. R. Sankaran
Summary: The title compounds 5a and 5b were synthesized and characterized using various techniques including FT-IR, H-1 and C-13 NMR, UV-Vis spectroscopy, and single-crystal XRD. The experimental values were supported by theoretical studies, confirming the validity of the results.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Chemistry, Physical
Ruchi Gaur, Lallan Mishra
Summary: Copper complexes of type [Cu(L)(bpy)(NO3)] (1, L = L1; 2, L = L2; L1H = 3-(4-benzyloxyphenyl)-1-(2-hydroxylphenyl)-prop-2-en-1-one, L2H = 1-(2-hydroxyphenyl)-3-(4-chlorophenyl) prop-2-en-1-one, bpy = 2,2'-bipyridine) were synthesized and characterized. The crystal structures of both complexes reveal distorted square pyramidal geometry for Cu(II). The packing of complex 1 shows a 1D supramolecular architecture through C-H center dot center dot center dot O and pi-pi stacking interactions, while complex 2 forms a 2D net-like structure facilitated by C-H center dot center dot center dot O, pi center dot center dot center dot pi, and C-H center dot center dot center dot Cl interactions. The interaction analysis suggests that pi center dot center dot center dot pi and C-H center dot center dot center dot pi interactions are dominant in complex 1, while complex 2 is stabilized primarily by pi center dot center dot center dot pi interaction.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Alberto Cedillo-Cruz, Diana Cecilia Villalobos-Lopez, Maria Isabel Aguilar, Pedro Josue Trejo-Soto, Alicia Hernandez-Campos, Helgi Jung-Cook
Summary: In this work, a microwave-assisted method was developed to hydrolyze 2-6 praziquanamides to produce both enantiomers of praziquanamine. The method offers high yields and short reaction times. The structures of praziquanamine enantiomers were characterized using various techniques, and computational calculations were performed to understand their properties. The crystal structures of the enantiomers can be used as resolution agents for chiral topologies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Eyup Basaran, Zeynep Demircioglu, Gonca Ozdemir Tari, Umit Ceylan, Aysegul Karakucuk-Iyidogan, Emine Elcin Oruc-Emre, Muhittin Aygun
Summary: In this study, an enantiomerically pure triazole derivative was successfully synthesized, characterized by spectroscopic techniques and X-ray diffraction, and analyzed for various computational properties and chemical activity descriptors. The stability of the molecule, arising from hyperconjugative interactions and charge delocalization, was examined through natural bond orbital analysis, and nonlinear optical properties were explored.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
I. Rama, A. Subashini, M. Nadhiya, V. Ragavendran, N. Kanagathara, Asrar Ahamed
Summary: A new imine compound, (E)-N-(2-nitrobenzylidene) naphthalene-1-amine (NBNA), was successfully synthesized by reacting o-nitrobenzaldehyde with 1-naphthylamine. The structure of NBNA was characterized using single-crystal X-ray diffraction analysis. The crystal structure of NBNA was found to be stabilized by stacking interactions and exhibited a high first-order hyperpolarizability value, indicating its potential for nonlinear optical applications. Molecular docking studies revealed the molecule's potential antidiabetic activity and the comprehensive assessment of its ADMET properties provided valuable insights for selecting promising drug candidates. The article is highly important and deserves a rating of 9 out of 10.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Malose J. Mphahlele, Marole M. Maluleka, Terrinne P. Mokoena
Summary: The structure of 2-hydroxy-3-iodo-5-nitroacetophenone was elucidated using spectroscopic and X-ray diffraction techniques, revealing the presence of intramolecular hydrogen bonding and interaction with the O atom, forming a chair-like six-membered hydrogen bonded pseudo aromatic ring.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
G. Kavitha, A. Dhandapani, B. Gunasekaran, M. Suresh
Summary: A new fluorinated hexahydropyrimidine compound was synthesized and its crystal structure was elucidated using single crystal X-ray diffraction technique. The compound exhibits good crystalline properties and high nonlinear optical performance.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Amjad Hussain, Faisal Attique, Syed Ali Raza Naqvi, Akbar Ali, Muhammad Ibrahim, Hidayat Hussain, Fatiqa Zafar, Rana Saqib Iqbal, Muhammad Adnan Ayub, Mohammed A. Assiri, Muhammad Imran, Shaheed Ullah
Summary: In this study, a nanoformulation of Curcuma longa L. plant extract was prepared to enhance its dissolution potential and biological activities. The nanosuspensions were formulated using different stabilizers, with sodium lauryl sulfate (SLS) showing the best results. The optimized nanosuspension had an average particle size of 308.2 nm and a dissolution rate of 192.32 μg/mL at pH = 7.
Article
Chemistry, Organic
Abida Anwar, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Mohamed Bourass, Norah Alhokbany
Summary: This study investigates the use of superhalogens doping technique to create highly effective nonlinear optical (NLO) materials. Eight stable superhalogen-doped sulflower complexes are proposed for NLO properties. Computational simulations confirm the potential use of these complexes for NLO applications in optoelectronics and electronics.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Energy & Fuels
Riaz Hussain, Muhammad Adnan, Kainat Atiq, Muhammad Usman Khan, Zahoor H. Farooqi, Javed Iqbal, Robina Begum
Summary: Si-OMeTPA is gaining attention as a potential hole transport material in PSCs due to its energy tuning capabilities, strong absorption, and high PCE. This study introduces eight new donors (PEH1-PEH8) with 4,4-diphenyl-4H-silolo[3,2-b:4,5-b'] dithiophene as the central-core unit and explores their electronic and optical performance. Theoretical characterization using DFT and TD-DFT computations reveals the photo-physical and optoelectronic properties of these materials, including DOS, optical properties, open-circuit voltage, TDM, FMO alignment, and reorganization energies. PEH8 exhibits excellent absorbance and an optical band gap of 0.91 eV. Additionally, the charge shifting at the donor-acceptor interface of PEH8/PC61BM is investigated. This research is crucial for developing efficient PSCs with suitable photovoltaic molecules for light harvesting and charge transportation.
Article
Chemistry, Multidisciplinary
Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A. C. Braga, Suvash Chandra Ojha
Summary: A series of PTMD1PTMD6 conjugated compounds with D-p-A architecture were designed, including end-capped acceptors in non-fullerene compound (PTMR). Quantum chemical analysis showed significant reduction in band gaps for all the designed compounds compared to PTMR, with range of 1.467-1.880 eV. The designed chromophores (PTMD1-PTMD6) exhibited effective charge transmission and greater bathochromic shift.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Green & Sustainable Science & Technology
Umara Noreen, Attayah Shafique, Zaheer Ahmed, Muhammad Ashfaq
Summary: The study investigates the consumer perspective on the adoption of artificial intelligence in Asian countries' banking sector. The results indicate that factors such as awareness, attitude, subjective norms, perceived usefulness, and knowledge of AI technology have a significant positive relationship with the intention to adopt AI. However, perceived risk shows a negative but significant relationship with adoption intentions. These findings have important implications for strategic decision-making in the banking industry.
Article
Green & Sustainable Science & Technology
Shabnum Shaheen, Nidaa Harun, Raina Ijaz, Naila Mukhtar, Muhammad Ashfaq, Fozia Bibi, Muhammad Ali, Zaheer Abbas, Zaryab Khalid
Summary: Due to modernization and urbanization, traditional medicinal herbs and their associated knowledge are at risk of being lost. This study aimed to document the utilization trends of herbal medicinal plants in Lahore, Punjab, Pakistan, and raised concerns about their conservation. Data were collected from local people, herbalists, and gardeners using ethnobotanical methods. The results showed a decline in knowledge and a limited number of medicinal herbs reported in the study area, possibly due to industrialization and changes in lifestyle. Conservation approaches and resource management strategies should be implemented for the sustainable use of medicinal plant resources.
Article
Chemistry, Multidisciplinary
Muhammad Khalid, Zubaria Saeed, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Safwan Akram, Suvash Chandra Ojha
Summary: In this work, non-fullerene based derivatives (DTCD2-DTCD8) with D1-p-D2-p-A architecture were designed to investigate their nonlinear optical (NLO) behavior by altering the terminal acceptor group of a reference molecule (DTCR1). The influence of peripheral acceptor and donor sites on the designed configuration for optical communication and electronic response was examined using DFT based calculations. The calculated results showed that all the derivatives (DTCD2-DTCD8) exhibited significant NLO behavior, with DTCD8 demonstrating the highest dipole moment, linear polarizability, first hyperpolarizability, and second hyperpolarizability due to its lowest energy gap value.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Iqra Shafiq, Ume Habiba Ishaque, Muhammad Khalid, Ataualpa Albert Carmo Braga, Muhammad Adnan Asghar, Saad M. Alshehri, Sarfraz Ahmed, Suvash Chandra Ojha
Summary: The electronic and non-linear optical response of designed carbazole-based oligothiophene systems were studied using quantum chemical calculations. The addition of p-linkers was found to decrease the energy gap and increase the dipole polarizability and hyperpolarizability. These findings suggest that these carbazole-based oligothiophene systems could be potential materials in optoelectronic devices.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Saeed Ahmad, Abu Bakar Siddique, Muhammad Khalid, Akbar Ali, Muhammad Ashraf Shaheen, Muhammad Nawaz Tahir, Muhammad Imran, Ahmad Irfan, Muhammad Usman Khan, Marcio Weber Paixao
Summary: In this study, a one-pot synthesis of tetra-substituted imidazole was reported, and a series of metal complexes were obtained by reacting the synthesized imidazole with salts of 1(st) row transition metals. The synthesized compounds were characterized using spectroscopic and analytical techniques, and their antioxidant and antimicrobial activities were evaluated. The results showed that the metal complexes exhibited stronger antimicrobial activity compared to the ligand, and the ligand had better antioxidant activity than the metal complexes. Computational studies revealed a clear intra-molecular charge transfer in the ligand and its metal complexes.
Article
Chemistry, Physical
Muhammad Khalid, Shahzad Murtaza, Madiha Bano, Iqra Shafiq, Rifat Jawaria, Ataulapa A. C. Braga
Summary: Through quantum chemical investigation, a series of highly efficient fullerene-free organic solar cells were designed, showing improved charge transfer and open circuit voltage by modifying the acceptor structure, as well as enhanced absorption spectrum.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Physical
Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Muhammad Khalid, Faheem Abbas, Norah Alhokbany, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study explores the nonlinear optical properties of triphenylamine-carbazole-based organic dyes and their dependence on solvents. The results suggest that these compounds have significant potential for nonlinear optical applications, with BSA-9 being the most promising candidate. Furthermore, the solvent effect on the nonlinear optical properties is notable.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Muhammad Awais Afzal, Muhammad Usman Khan, Muhammad Usman Alvi, Junaid Yaqoob, Norah Alhokbany, Saeed Ahmed, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study proposes ten new molecules with high efficiency potential for photovoltaic materials and evaluates their optoelectronic properties. The results show that the molecule SH05 exhibits the best optoelectronic performance and is suitable for organic solar cells.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri, Rais Ahmad Khan
Summary: This study investigates seven novel donor molecules based on BDT and predicts a high power conversion efficiency for organic solar cells. The addition of acceptor groups improves the optical and chemical characteristics of the molecules, with D2 showing the most favorable optoelectronic properties and charge transfer capability.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Physical
Waseeq Ahmad Shehnaz, Waseeq Ahmad Siddiqui, Muhammad Asam Raza, Adnan Ashraf, Muhammad Ashfaq, Muhammad Nawaz Tahir, Shanawer Niaz
Summary: Copper and zinc complexes of a sulfonamide functionalized Schiff base were synthesized and characterized in this study. The complexes showed antimicrobial activity against various bacterial strains, with compound 2 exhibiting the highest activity. Docking studies confirmed the antimicrobial potential of the complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
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)