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Synthesis, structure, Hirshfeld surface, crystal voids, energy framework and DFT analysis of 1H-benzo[d]imidazole-2(3H)-thione

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Title Synthesis, structure, Hirshfeld surface, crystal voids, energy framework and DFT analysis of 1H-benzo[d]imidazole-2(3H)-thione
 
Creator Singh, M
Anthal, S
Kamal
Deshmukh, M B
Kant, Rajni
 
Subject Crystal structure
X-ray diffraction
direct methods
Hirshfeld surface
crystal voids
energy framework
DFT calculations
 
Description 528-536
1H-Benzo[d]imidazole-2(3H)-thione (BIT), (C7H6N2S), has been synthesized and characterized by IR, 1H NMR, EIMS
mass spectra, single crystal X-ray data and elemental analysis techniques. The final refinement of the structure yielded
R-facor of 4.2%. for 651 observed reflections. The structure has been characterized for its interesting properties like
Hirshfeld surface analysis which has been carried out to understand different interaction contacts of the molecule and
strength of the molecular packing in the crystal. The mechanical strength of crystal has been confirmed from a void volume
analysis. The energy frameworks have been constructed for the investigation of stability of the compound and the type of
dominant energy through different intermolecular interaction energies. Density functional theory (DFT) calculations have
been performed to analyze Mulliken charge and HOMO-LUMO energy levels. An integrated approach for the crystal
structure and its properties analyses are presented in this paper.
 
Date 2022-05-31T06:47:21Z
2022-05-31T06:47:27Z
2022-05-31T06:47:21Z
2022-05-31T06:47:27Z
2022-05
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/59813
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(05) [May 2022]