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

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Title Statement <p>Synthesis, structure, Hirshfeld surface, crystal voids, energy framework and DFT analysis of 1<em>H</em>-benzo[d]imidazole-2(3<em>H</em>)-thione</p>
 
Added Entry - Uncontrolled Name Singh, M ; Department of Physics, University of Jammu, Jammu 180 006, India
Anthal, S ; Department of Physics, Government Degree College, Udhampur 182 101, India
Kamal, Kamal ; Department of Chemistry, Indian Institute of Technology, Jammu 181 221, India
Deshmukh, M B ; Department of Chemistry, Shivaji University, Kolhapur 416 004, India
Kant, Rajni ; Department of Physics, University of Jammu, Jammu 180 006, India
 
Uncontrolled Index Term Crystal structure, X-ray diffraction, direct methods, Hirshfeld surface, crystal voids, energy framework, DFT calculations
 
Summary, etc. <p class="Abstract" style="text-align: justify;">1<em>H</em>-Benzo[d]imidazole-2(3<em>H</em>)-thione (BIT), (C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>S), has been synthesized and characterized by IR, <sup>1</sup>H NMR, EI-MS 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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-05-31 17:21:39
 
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http://op.niscair.res.in/index.php/IJC/article/view/63645
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 5 (2022): Indian Journal of Chemistry-(IJC)
 
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