Article
Chemistry, Multidisciplinary
Yannick Rosello, Monica Benito, Miquel Barcelo-Oliver, Antonio Frontera, Elies Molins
Summary: This work successfully prepared a series of cocrystals of the modified nucleobase 1-ethyluracil with different coformers and investigated the influence of hydroxyl substituents on cocrystal formation. Characterization and computational studies revealed the structural motifs and energies associated with H-bonding interactions in the cocrystals.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Banu Kubendiran, Goutam Pramanik, Mukesh Kumar, Puran Kumar De, Goutam Kumar Kole
Summary: Binary cocrystals of 1,4-bis(4'-pyridyl)-2,3-diaza-1,3-butadiene (4,4'-bpdb, L-1) and 1,4-bis(3'-pyridyl)-2,3-diaza-1,3-butadiene (3,3'-bpdb, L-2) with two templates, resorcinol (T-1) and orcinol (T-2), were synthesized by mechanochemical dry grinding. The structures of these cocrystals were determined by various spectroscopic techniques and crystallography. The solid state photoluminescence of these cocrystals was investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Kayed Abu-Safieh, Musa El-Barghouthi, Monther A. Khanfar, Bader A. Salameh, Islam S. Al-Aqrabawi, Baker Jawabrah Al Hourani, Basem F. Ali
Summary: The title compound with three independent molecules in the asymmetric unit forms a compact 3D supramolecular structure through hydrogen bonding. Molecular docking techniques were used to study interactions with proteins and interpret cytotoxic activities against cancer cell lines. Strong interactions were observed between the title compound and a closely related structure with modifications at position 5 in the pyrazole ring.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Construction & Building Technology
Evgeny V. Tararushkin, Vasily V. Pisarev, Andrey G. Kalinichev
Summary: This study compared the structural and dynamic properties of ettringite crystal and its interfaces with aqueous salt solutions using two different versions of a force field through molecular dynamics simulations. The results demonstrated the importance of explicitly considering the bending of M-O-H angles for accurate modeling of this mineral system, and the new version of the force field showed higher accuracy and better agreement with experimental data.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Multidisciplinary Sciences
Daisuke Sawada, Yoshiharu Nishiyama, Riddhi Shah, V. Trevor Forsyth, Estelle Mossou, Hugh Michael O'Neill, Masahisa Wada, Paul Langan
Summary: The study reveals that during mercerization of bacterial cellulose, chains fold back on themselves in a zigzag pattern to form crystalline anti-parallel domains. This finding provides important insights into the molecular-level mechanism of this industrial process.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Deepanjali Pandey, Shahid S. Narvi, Ranjeet Kumar, Siddhartha Chaudhuri
Summary: A new dinuclear copper (II) complex with a square pyramidal coordination geometry was synthesized, characterized, and its magnetic behavior studied. The complex consists of two copper atoms connected through thiocyanate bridges and exhibits ferromagnetic interactions between the Cu(II) atoms.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Ginikachukwu G. Nnabuike, Sunita Salunke-Gawali, Archana S. Patil, Ray J. Butcher, Joshua A. Obaleye
Summary: Two new mixed ligand Co(II) complexes of the non-steroidal anti-inflammatory drug indomethacin have been synthesized and characterized. The stability and decomposition pattern of the complexes were studied, with CI-2 showing higher stability than CI-1. X-ray structural analysis revealed that both complexes consist of monomeric units.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
P. J. Srijana, B. Narayana, B. K. Sarojini, Qin Ai Wong, Ching Kheng Quah, U. Likhitha
Summary: In this study, two new molecular salts (AP-PHBA and AP-NA) of 2-aminopyridine (AP) were synthesized using p-hydroxybenzoic acid (PHBA) and nicotinic acid (NA) as the GRAS molecules. The thermal stability of both salts was found to be higher than that of the AP molecule. The UV-Vis spectrum analysis showed a bathochromic shift in AP-PHBA due to the extended conjugation caused by the hydroxy group of PHBA, while no such shift was observed in AP-NA. Both salts exhibited a two-point charge assisted acid-pyridine heterosynthonic ring motif dominated by N(+)-H...O- and N-H...O linkages. The crystal structures of the salts were characterized by ribbon and chain motifs formed by hydrogen bonding interactions. Hirshfeld surfaces analysis revealed the importance of the hydroxy group (PHBA) and pyridine N (NA) in stabilizing the crystal systems. This study provides a comprehensive analysis of the crystal structure and supramolecular packing of AP-PHBA and AP-NA salts.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Chemistry, Multidisciplinary
Mirabbos Hojamberdiev, Ronald Vargas, Fuxiang Zhang, Katsuya Teshima, Martin Lerch
Summary: This review provides a comprehensive summary of the progress and challenges of barium tantalum oxynitride for solar water splitting, discussing various strategies to enhance its water-splitting performance and presenting the future prospects of its application.
Article
Chemistry, Physical
Xuezu Guo, Furong Tao, Yuezhi Cui, Xuechen Li, Beijun Cheng, Pin Tian, Chunxia Lao
Summary: In this paper, a novel polyacrylic acid AIE polymer, P-AB, was synthesized and its fluorescence properties were studied. It was found that P-AB had strong fluorescence under acidic condition and the fluorescence intensity decreased gradually with the increase of pH value. Additionally, P-AB showed significant fluorescence quenching for Fe3+.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Jesus Valdes, Daniel Resendiz, Angeles Cuan, Rufino Nava, Bertha Aguilar, Carlos M. Cortes-Romero, Oracio Navarro
Summary: The study compared the effects of hydrothermal synthesis with and without microwave radiation on double perovskite Sr2FeMoO6, finding that microwave radiation enhances synthesis efficiency, reduces particle size, and maintains good crystallinity.
Article
Chemistry, Physical
P. Mahalakshmi, Vidyavathy Balraj, Priya Murugasen, G. Vinitha, V. Ragavendran
Summary: A new cocrystal, PCBHNB, was synthesized and characterized through various techniques. The structure was determined to have multiple hydrogen bonding resulting in a complex extended structure. Thermal studies showed high stability and theoretical analysis revealed important properties of the cocrystal.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Barun Jana
Summary: In this study, amid ligated aluminum hydride complexes were successfully synthesized via dehydrocoupling pathway, and their molecular structures were determined using single crystal X-ray diffraction studies. Two different products were isolated depending on the proportion of reagents, and a further reaction with another compound resulted in the formation of a new complex.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Fangfang Fan, Zhipeng Li, Haodong Tian, Mingzhe Zhu, Linbao Zhang, Lirong Wen, Zhongmin Zhou
Summary: By synthesizing and introducing an organic small molecule, MPTP, into the perovskite film, the crystallization and defects of perovskite grains can be modulated, resulting in improved device performance.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Crystallography
Megan M. Smart, Cheryl A. Moore, Colin D. Mcmillen, Joseph W. Kolis
Summary: New compositions of synthetic vesuvianite were obtained using hydrothermal synthesis, including Ca19Al13Si18O71(OH)(7) and Sr19Fe12Ge19O72(OH)(6) with vesuvianite-type structures. By using different starting materials and mineralizers, crystals with different compositions were successfully synthesized.