Article
Spectroscopy
Puja O. Gupta, Suryapratap J. Sharma, Nagaiyan Sekar
Summary: The linear and non-linear optical properties of 6-donor and 7-donor substituted coumarins were compared using density functional theory and time-dependent density functional theory. The results showed that the 6-donor substituted coumarins exhibited redshifted absorption compared to the 7-donor substituted coumarins. The chemical potential and electrophilicity index were directly related to the band gap and inversely related to chemical hardness and hyperhardness.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Chemistry, Physical
Suryapratap J. Sharma, Premarani Aswathy, Hubert Joe, Nagaiyan Sekar
Summary: The impact of donor and π-spacer on linear and non-linear optical (NLO) properties was investigated by designing and synthesizing dyes with different donors and spacers. The dyes showed absorption and emission properties in specific wavelength ranges. Dyes with specific spacers demonstrated red-shifted and blue-shifted absorption and emission properties. The dyes exhibited sensitivity to viscosity in polar and non-polar media, and showed good thermal stability. Theoretical investigations and experimental results agreed, showing the superior NLO properties of dyes with specific donors and spacers.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ahmed Azaid, Marwa Alaqarbeh, Tayeb Abram, Marzouk Raftani, Rchid Kacimi, Youness Khaddam, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrine
Summary: This study investigates the effect of changing the pi-linker in three metal-free organic compounds based on N,N-Diethylaniline and 2-(3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile as potential NLO materials. Through theoretical analysis, it is found that one of the compounds, M3, exhibits excellent polarization characteristics and a low band gap, making it a promising candidate for future applications in nonlinear optics.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, R. Niranjana Devi, Ahmad Irfan
Summary: This study probes various parameters and properties of the moroxydine molecule using computational methods, including geometrical properties, spectroscopy, energy gaps, molecular interactions, and drug likeness. Furthermore, molecular docking study is conducted to explore its antiviral activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Vincenzo Scarano, Lorenzo Gontrani, Ana Yancy Segura Zarate, Simone Galliano, Raffaele Borrelli, Marilena Carbone, Danilo Dini, Daniele Mirante, Marta Feroci, Matteo Bonomo, Leonardo Mattiello
Summary: We synthesized two new dyes as sensitizers for p-type dye-sensitized solar cells (DSCs). Inspired by the state-of-art dye PMI-6 T-TPA, we designed the molecules to optimize the absorption and energy level stability. Among them, A6D sensitizer showed superior performance in NiOx-based p-type DSCs.
Article
Chemistry, Physical
Hejing Sun
Summary: Novel chromophores based on the verbenone bridge were designed and investigated for their nonlinear optical properties. Several chromophores showed large molecular second-order hyperpolarizabilities, influenced by the acceptor structure and medium polarity. These chromophores also exhibited strong two-dimensional second order nonlinear optical responses, as well as electro-optical Pockels effect and optical rectification responses.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Applied
Liliya N. Islamova, Alexey A. Kalinin, Alexey A. Shustikov, Guzel M. Fazleeva, Adel I. Gaysin, Artemiy G. Shmelev, Andrey E. Simanchuk, Nikita I. Shalin, Anastasiya V. Sharipova, Olga B. Babaeva, Tatyana A. Vakhonina, Olga D. Fominykh, Ayrat R. Khamatgalimov, Sergey L. Mikerin, Marina Yu Balakina
Summary: The impact of a pi-deficient heterocyclic core in the conjugated bridge of chromophores on their optical and thermal properties was investigated. Several new chromophores with pi-deficient and pi-excessive heterocycles were synthesized and compared to understand the role of the pi-deficient moiety. The study revealed that increasing the aromaticity of the heterocycle led to changes in absorption spectra and significant differences in nonlinear optical activity.
Article
Biochemistry & Molecular Biology
Yassir Bouzineb, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi, Mohammed Bouachrine
Summary: This study designs a series of new D-A'-A structured dyes and investigates their performance in DSSCs through calculations. The results show that these dyes have small band gap and reorganization energy, large maximum absorption wavelength and adsorption energy, indicating their potential as sensitizers for solar cells.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Valeria D'Annibale, Cheng Giuseppe Chen, Matteo Bonomo, Danilo Dini, Marco D'Abramo
Summary: In this work, an accurate modeling of the absorption spectrum and redox properties of the P1 dye in p-DSCs is presented using a QM/MM approach. The results show a good agreement with experimental data, highlighting the potential of in silico modeling to describe the redox thermodynamics of the dye in a realistic environment.
Article
Chemistry, Physical
Suryapratap J. Sharma, Jyoti Prasad, Saurabh S. Soni, Nagaiyan Sekar
Summary: This study designed and synthesized coumarin-based sensitizers in conjugation with common phenyl as a π-linker and ethyl-2-cyanoacrylate (SPDSSC 7) and 2-cyanoacrylic acid (SPDSSC 8) as an anchor to determine their performance in dye-sensitized solar cells. The results showed that 2-cyanoacrylic acid-based sensitizer (SPDSSC 8) performed better than ethyl-2-cyanoacrylate-based sensitizer (SPDSSC 7) with a thicker coating of TiO2. The calculations and analysis revealed the relationship between different properties and the efficiency of electron transfer between the sensitizer and TiO2, which ultimately affected the DSSC performance.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, Ram Sunil Kumar Lalji, Brajendra K. Singh, Arun Sharma, Ghazala Khanum, Aysha Fatima, Anuj Kumar, Jaipal, Nazia Siddiqui, Saleem Javed
Summary: The quantum chemical properties and experimental spectroscopy of 2-aminobenzothiazole (2-ABT) were investigated, providing insights into its molecular structure, properties, and interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Antonio Raiol, Mayra Pinheiro, Ezequiel Belo, Antonio R. da Cunha, Andrey M. R. Marinho, Simone Y. S. Silva, Sebastiao C. Silva, Tarciso Andrade-Filho, Rodrigo Gester
Summary: The study found that Spilanthol is the most abundant pharmacologic agent in Acmella oleracea and investigated its molecular structure and optical properties, suggesting its potential as a pharmacological agent. Additionally, the analysis showed that the UV-vis spectra are strongly affected by the number of C = C bonds, and undergo an uncommon blue shift from S1 to the S3 structure.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Physics, Condensed Matter
Rahma El Mouhi, Ahmed Slimi, Asmae Fitri, Adil Touimi Benjelloun, Souad ElKhattabi, Mohammed Benzakour, Mohammed Mcharfi, Mustafa Kurban
Summary: This study designed four organic sensitizers and analyzed their properties in electron injection to the surface as well as the impact of introducing auxiliary groups on photovoltaic performance. The results showed that the molecular structure and the position of introduced groups have significant effects on the performance.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Applied
Alexey A. Kalinin, Liliya N. Islamova, Artemiy G. Shmelev, Guzel M. Fazleeva, Olga D. Fominykh, Yulia B. Dudkina, Tatyana A. Vakhonina, Alina Levitskaya, Anastasiya Sharipova, Anvar S. Mukhtarov, Ayrat R. Khamatgalimov, Irek R. Nizameev, Yulia H. Budnikova, Marina Yu Balakina
Summary: Novel D-pi-A chromophores with quinoxaline/quinoxalinone core and bulky groups in the acceptor moiety were synthesized and systematically investigated at molecular and materials levels. These chromophores exhibit good optical properties and thermal stability, with certain substituents effectively preventing aggregation. Composite materials doped with these chromophores show promising optical response and thermal stability.
Article
Spectroscopy
Ramil F. Fatykhov, Ainur D. Sharapov, Ekaterina S. Starnovskaya, Yaroslav K. Shtaitz, Maria I. Savchuk, Dmitry S. Kopchuk, Igor L. Nikonov, Grigory V. Zyryanov, Igor A. Khalymbadzha, Oleg N. Chupakhin
Summary: A series of coumarin-pyridine push-pull fluorophores were successfully synthesized through direct C-H functionalization, with 4-alkylcoumarin pyridine derivatives showing good photoluminescence quantum yields, while 4-phenylcoumarin derivatives did not exhibit noticeable fluorescence. Detailed photophysical studies demonstrated the potential of combining different chromophore systems to enhance the properties of new fluorescent compounds.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Aamer Saeed, Hafiza Zara Tariq, Ghulam Shabir, Tuncer Hokelek, Michael Bolte, Syeda Abida Ejaz, Aftab Ahmed
Summary: A green synthesis method was used to successfully synthesize the novel symmetrical molecule 1,3-bis(4-ethylphenyl)triazene (3) via the self-coupling of 4-ethylaniline in water at room temperature. The structure of 3 was determined using spectroscopic data, elemental analysis, and single crystal X-ray crystallography. The crystal structure of 3 was found to be stabilized by intermolecular hydrogen bonds and van der Waals interactions. The evaluation of the energy frameworks indicated that dispersion energy played a dominant role in the stabilization of the crystal packing. The HOMO and LUMO energies were determined to be -0.19401 and -0.5546, respectively. (C) 2022 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Resit Cemaloglu, Nuran Asmafiliz, Zeynel Kilic, Bunyemin Cosut, Busra Nur Sabah, Leyla Acik, Nebahat Aytuna Cerci, Tuncer Hokelek
Summary: This study synthesized organic-inorganic hybrid multi-heterocyclic unsymmetrical cis/trans dispirocyclotriphosphazenes with different pendant arms and investigated their spectral, stereogenic, photophysical, and bioactivity properties.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Hamid Aziz, Aamer Saeed, C. John McAdam, Jim Simpson, Tuncer Hokelek, Erum Jabeen, Asma Khurshid, Muhammad Saleem, Hesham R. El-Seedi
Summary: The current research focuses on the synthesis, crystal structure determination, Hirshfeld surface analysis, interaction energies, and density functional theory calculations of functionalized 1,3-thiazoles (5a and 5b). The synthesized compounds crystallized in monoclinic crystal systems with the P 2 1 /c space group. Intermolecular interactions were analyzed using Hirshfeld surface analysis. The study also investigated the energy contributions, redox behavior, and electrophilic characteristics of the compounds (5a and 5b).
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Hamid Aziz, Aamer Saeed, Jim Simpson, Tuncer Hokelek, Erum Jabeen
Summary: The research focuses on the convenient synthesis, molecular and crystal structures of C-2 symmetric N,N'-(cyclohexane-1,4-dicarbonothioyl)bis(4-methylbenzamide). The crystal structure exhibits three-dimensional architecture with hydrogen bonding and van der Waals contacts as the dominant interactions. Analysis of the crystal voids suggests the absence of any large cavity in the crystal. The optimized molecular structure and molecular electrostatic potential surface provide insights into the nucleophilic and electrophilic behavior of the bis-amide.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Tolga Gokturk, Talip Zengin, Tuncer Hokelek, Cansu Gokce Topkaya, Ramazan Gup
Summary: In this study, a novel 1,2,4-triazine derivative, 2-(6-(4-chlorophenyl)-1,2,4-triazin-3-yl)quinoline, was synthesized and characterized by various analytical techniques. The molecular and crystal structures were determined using X-ray crystallography, revealing the involvement of hydrogen bonding and van der Waals interactions in the crystal packing. The compound exhibited binding activity with CT-DNA via the minor groove and with BSA via subdomain IIIB.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Wiem Bouali, Muejgan Yaman, Nurgul Seferogu, Zeynel Seferogu
Summary: Novel chemosensors, including coumarin hydrazide, were synthesized and demonstrated the ability to detect cyanide ions through absorption and fluorescence turn-off response. The reaction mechanism between the sensors and the ions was determined through experimental and theoretical studies. The sensors exhibited high detection ability and effectiveness.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Tolga Gokturk, Esin Sakalli Cetin, Tuncer Hokelek, Hanife Pekel, Ozge Sensoy, Ebru Nur Aksu, Ramazan Gup
Summary: A new 1,2,3-triazole derivative was synthesized and its structure was analyzed using multiple techniques. The compound exhibited significant DNA and protein binding activity both in vitro and in vivo, and showed high cytotoxicity against Caco-2 cancer cell lines, possibly by inducing apoptosis.
Article
Crystallography
Seqqat Yousra, Lhoussaine El Ghayati, Tuncer Hokelek, Fouad Ouazzani Chahdi, Joel T. Mague, Youssef Kandri Rodi, Nada Kheira Sebbar
Summary: The title compound exhibits two molecules with slightly different conformations in the crystal, which are connected by hydrogen bonds and stacking interactions. Hirshfeld surface analysis reveals that H···H and H···O/O···H interactions are the major contributions to the crystal packing. The density functional theory calculations agree well with the experimental results.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Crystallography
Ezaddine Irrou, Younesse Ait Elmachkouri, Ahmed Mazzah, Tuncer Hokelek, Amal Haoudi, Joel T. Mague, Mohamed Labd Taha, Nada Kheira Sebbar
Summary: The crystal structure and energy characteristics of a molecule containing a nitrogen-sulfur heterocyclic structure were studied, and hydrogen bonding and π-π interactions were found in the crystal. The crystal packing was analyzed through experimental and theoretical calculations.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Crystallography
Nohaila Rharmili, Omar Abdellaoui, Amal Haoudi, Joel T. Mague, Tuncer Hokelek, Fouad Ouazzani Chahdi, Youssef Kandri Rodi, Ahmed Mazzah, Nada Kheira Sebbar
Summary: The title compound possesses an almost planar indoline portion and an all-trans conformation for the 12-bromododecyl chain, except for the gauche terminal C-C-C-Br fragment. The crystal structure forms a micellar-like structure through C-H center dot center dot center dot O hydrogen bonds and pi-stacking interactions between the indolinedione head groups and intercalation of the 12-bromododecyl tails. The most important contributions for crystal packing come from H...H (58.9%), H center dot center dot center dot O/O center dot center dot center dot H (17.9%), and H center dot center dot center dot Br/Br center dot center dot center dot H (9.5%) contacts, as indicated by Hirshfeld surface analysis. A density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level agrees well with the experimentally determined molecular structure in the solid state.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Crystallography
Ayoub El-Mrabet, Amal Haoudi, Samira Dalbouha, Mohamed Khalid Skalli, Tuncer Hokelek, Frederic Capet, Youssef Kandri Rodi, Ahmed Mazzah, Nada Kheira Sebbar
Summary: The research investigates the difference between the crystal structure and the molecular structure of a molecule, and explains the crystal packing through the analysis of contributions from different interactions. In addition, the energy gap is determined by analyzing the HOMO-LUMO behavior.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Onur Turhan, Muejgan Yaman, Gokhan Dikmen, Yahya Nural, Ayla Eker Sariboyaci, Burcuguel Altug Tasa, Merve Nur Soykan, Zeynel Seferoglu
Summary: Novel coumarin-hydrazide-hydrazone hybrids were synthesized and investigated for their chemosensor properties. The sensors showed recognition properties of CN-, Co2+, and Ni2+ ions, with visible color changes and significant fluorescent enhancement response.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Resit Cemaloglu, Ipek Berberoglu, Mehtap Yakut, Arzu Binici, Nuran Asmafiliz, Zeynel Kilic, Remziye Guzel, Gulbahar Erdal, Hulya Simsek, Tuncer Hokelek
Summary: The aim of this research is to synthesize and characterize new organic-inorganic hybrid multi-heterocyclic dichlorodispiro(N/N)cyclotriphosphazenes and to elucidate their antituberculosis activities. The characterization of the new phosphazenes was carried out using various spectroscopic techniques and elemental analysis, and the molecular and crystal structures were determined using single-crystal X-ray crystallography. Among the synthesized compounds, trans-6a showed the highest antituberculosis activity.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Cansu Gokce Topkaya, Sema Aslan, Tolga Goturk, Sultan Kincal, Tuncer Hokelek, Ramazan Gup
Summary: This paper reports a metal catalyst-free synthesis method for the one-step synthesis of 6-(4-chlorophenyl)-3,3-dimethyl-4-(Noxide)-1,2,3,4-tetrahydro-1,2,4-triazine. The compound's molecular and crystal structures were characterized, and various interactions were identified in the crystal packing. Additionally, the electrochemical characterizations and supercapacitor performances of the compound were investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Multidisciplinary
Tolga Gokturk, Esin Sakalli Cetin, Tuncer Hokelek, Hanife Pekel, Ozge Sensoy, Ebru Nur Aksu, Ramazan Gup
Summary: In this study, a new 1,2,3-triazole derivative was synthesized and its structure was characterized using various analysis techniques. The compound exhibited hydrogen bonding and van der Waals interactions in the crystal packing, and demonstrated binding activity to DNA and bovine serum albumin. Furthermore, the compound showed significant anticancer activity and induced apoptosis in Caco-2 cells.
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)
