Results 71 to 80 of about 1,771,283 (231)

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

RSC Advances
1,2-Benzothiazines are bioactive compounds with diverse pharmacological properties. We report here the synthesis of a series of dimers containing 1,2-benzothiazine scaffolds as potential pharmacophores.
Muqudis Fatima, W. Siddiqui, M. I. Choudhary, Adnan Ashraf, Shanawer Niaz, Muhammad Asam Raza, S. M. Alam, Muhammad Ashfaq, Muhammad Nawaz Tahir, Kholood A. Dahlous   +9 more
semanticscholar   +1 more source

DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline

Polycyclic aromatic compounds (Print), 2023
Utilizing NMR (1H-NMR and 13C-NMR), FT-IR, UV-Visible, and quantum chemical approaches by using the DFT technique, experiments on 2-phenylthioanline were carried out.
Seraj Ahmad, Manoj Kumar, Km. Garima, Akram Ali, Himanshu Arora, S. Muthu, S. Javed   +6 more
semanticscholar   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-N-(4-propyloxybenzylidene)benzo[d]thiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C17H16N2OS, was synthesized by a condensation reaction between 2-amino benzothiazole and 4-N-propoxybenzaldehyde. The benzo[d]thiazole ring system is nearly planar (r.m.s.
Ropak A. Sheakh Mohamad, Wali M. Hamad, Hashim J. Aziz, Necmi Dege   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C15H15Br2NO2, two bridged tetrahydrofuran rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap.
Dmitriy F. Mertsalov, Maryana A. Nadirova, Lala V. Chervyakova, Mikhail S. Grigoriev, Evgeniya R. Shelukho, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sixberth Mlowe   +7 more
doaj   +1 more source

Multiple Interactions in Polar Lead‐Free Perovskites toward Highly Stable X‐Ray Detection

Advanced Science, EarlyView.
In this work, 0D polar lead‐free halide perovskites (R/S‐BPEA)4Bi2I10 (R/S‐BPEA = R/S‐1‐(4‐bromophenyl)ethylammonium) with multiple interactions are successfully constructed by introducing a chiral organic cation BPEA. The devices based on their high‐quality SC exhibit excellent self‐driven X‐ray detection performance and high operational stability ...
Chang Qu, Jianbo Wu, Zeng‐kui Zhu, Qianwen Guan, Huang Ye, Ruiqing Li, Chengshu Zhang, Yaru Geng, Hang Li, Lijun Xu, Haiqing Zhong, Ailin Wang, Chengmin Ji, Zhenyue Wu, Junhua Luo   +14 more
wiley   +1 more source

Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide

European Journal of Chemistry, 2023
The 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide was synthesized by the reaction of 4-fluorobenzohydrazide with phthalic anhydride in acetic acid. The compound was characterized by analytical instruments like FT-IR and NMR.
Elancheran Ramakrishnan, B. Karthikeyan, S. Srinivasan, K. Krishnasamy, S. Kabilan   +4 more
semanticscholar   +1 more source

Cyclo‐N9−: a Novel 5/6 Fused Polynitrogen Anion for High Energy Density Materials

Advanced Science, EarlyView.
This study presents a novel 5/6 fused polynitrogen anion, cyclo‐N9−, which is assembled with four cations to form energetic salts. The computational results reveal that the energy densities and detonation performances of these systems are far superior, even surpassing those of CL‐20.
Xiaofeng Yuan, Ze Xu, Haolin Gu, Tongwei Zhang, Yuangang Xu, Ming Lu   +5 more
wiley   +1 more source

Path integral quantization of the Poisson-Sigma model [PDF]

AnnalenPhys.9:83-101,2000, 1999
We apply the antifield quantization method of Batalin and Vilkovisky to the calculation of the path integral for the Poisson-Sigma model in a general gauge. For a linear Poisson structure the model reduces to a nonabelian gauge theory, and we obtain the formula for the partition function of two-dimensional Yang-Mills theory for closed two-dimensional ...
arxiv   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C14H8Br2FN3O2, the 4-fluorophenyl ring and the nitro-substituted phenyl ring form a dihedral angle of 64.37 (10)°. Molecules in the crystal are connected by C—H...O and C—H...F hydrogen bonds into layers parallel to (011).
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Naila A. Mammadova, Gulnara V. Babayeva, Victor N. Khrustalev, Ajaya Bhattarai   +6 more
doaj   +1 more source

Tetrahedral Nitrogen Atoms Arrangement in A‐Site Cations: A New Approach for Regulating Sensitivity and Energy of Perovskite Energetic Materials

Advanced Science, EarlyView.
The urotropine is selected as the A‐site cation in PEMs, and four urotropine‐based PEMs ([C6H14N4][M(ClO4)3]) are successfully prepared. Compared with the cubic PEMs, the crystal structure of the urotropine‐based PEMs has an expansion along the c‐axis.
Shiyong Chen, Yuan Gao, Cheng Dong, Lixiao Shen, Yinning Zeng, Peng Bao, Yan Li, Zhenxin Yi, Houhe Chen, Shunguan Zhu, Lin Zhang   +10 more
wiley   +1 more source