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Title: Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid

Single crystal of a multicomponent salt (IMTBTP) of imidazole with tetrabromoterepthalic acid has been synthesized by slow evaporation method at room temperature. The crystal structure of the salt has been determined by single crystal x-ray diffraction technique. The supramolecular structure analysis reveals that the multicomponent salt is formed by noncovalent hydrogen bonding interaction and Br···π interaction. The energy optimization and HOMO-LUMO energy gap calculation have been carried out by Density Functional Theory.
Authors:
;  [1] ;  [1] ;  [2]
  1. Department of Physics, Jadavpur University, Kolkata-700032 (India)
  2. (S)-743368 (India)
Publication Date:
OSTI Identifier:
22490492
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHEMICAL BONDS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ENERGY GAP; EVAPORATION; IMIDAZOLES; MOLECULAR ORBITAL METHOD; OPTIMIZATION; ORGANIC ACIDS; SALTS; SYNTHESIS; TEMPERATURE RANGE 0273-0400 K; X-RAY DIFFRACTION