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

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 molecu...

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Bibliographic Details
Published in:Molecular Crystals and Liquid Crystals 2019-01, Vol.695 (1), p.83-93
Main Authors: Bhola, Yogesh O, Socha, Bhavesh N, Pandya, Sachin B, Dubey, Rahul P, Patel, Maheshkumar K
Format: Article
Language:English
Subjects:
Crystal structure
Energy
Molecular docking
Molecular orbitals
Molecular structure
Software
Surface analysis (chemical)
Triazoles
Online Access:Get full text
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Summary: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.
ISSN:1542-1406
1527-1943