Molecular structure, DFT studies, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (E)-1-(4-chlorophenyl)-5-methyl-N′-((3-methyl-5-phenoxy-1-phenyl-1H-pyrazol-4-yl) methylene)-1H-1, 2, 3-triazole-4-carbohydrazide

被引：18

作者：

Bhola, Yogesh O. ^{[1
]}

Socha, Bhavesh N. ^{[2
]}

Pandya, Sachin B. ^{[2
]}

Dubey, Rahul P. ^{[2
]}

Patel, Maheshkumar K. ^{[3
]}

机构：

[1] Coll Comp Sci & Informat Technol, Junagadh 362015, Gujarat, India

[2] Sardar Patel Univ, Dept Phys, Anand, Gujarat, India

[3] Govt Engn Coll, Panchmahal, Gujarat, India

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2019年 / 692卷 / 01期

关键词：

DFT studies; Hirshfeld surface analysis; HOMO-LUMO; lattice energy framework; CRYSTAL-STRUCTURE; INTERMOLECULAR INTERACTIONS; BIOLOGICAL EVALUATION; DERIVATIVES; ANALOGS;

D O I：

10.1080/15421406.2020.1721946

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The synthesis of the compound and its crystal structure having a monoclinic crystal system has been reported earlier. Optimized bond lengths and angles are showing good agreements with experimental data using DFT/B3LYP method. Energy of highest occupied molecular orbital and lowest unoccupied molecular orbital has been predicted to analyze the stabilities of compound. Crystal explorer 17.5 helps to visualize intermolecular interactions and its contributions to each interaction within molecule. The preeminence of dispersion energy component over the other components was established by interaction energy calculations and lattice energy framework analysis using same software. The molecular docking study was performed for molecule using AutoDock software.

引用

页码：83 / 93

页数：11

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