Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid
Abstract
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:
- Publication Date:
- OSTI Identifier:
- 22490492
- Resource Type:
- Journal Article
- Journal Name:
- AIP Conference Proceedings
- Additional Journal Information:
- 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); Journal ID: ISSN 0094-243X
- 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
Citation Formats
Singha, S., Kumar, S., E-mail: skndey@gmail.com, Dey, S. K., E-mail: skndey@gmail.com, and Department of Physics, NITMAS, 24 Paragana. Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid. United States: N. p., 2015.
Web. doi:10.1063/1.4918056.
Singha, S., Kumar, S., E-mail: skndey@gmail.com, Dey, S. K., E-mail: skndey@gmail.com, & Department of Physics, NITMAS, 24 Paragana. Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid. United States. https://doi.org/10.1063/1.4918056
Singha, S., Kumar, S., E-mail: skndey@gmail.com, Dey, S. K., E-mail: skndey@gmail.com, and Department of Physics, NITMAS, 24 Paragana. 2015.
"Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid". United States. https://doi.org/10.1063/1.4918056.
@article{osti_22490492,
title = {Synthesis, single crystal structure and energy optimization of a multicomponent salt of imidazole and tetrabromoterepthalic acid},
author = {Singha, S. and Kumar, S., E-mail: skndey@gmail.com and Dey, S. K., E-mail: skndey@gmail.com and Department of Physics, NITMAS, 24 Paragana},
abstractNote = {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.},
doi = {10.1063/1.4918056},
url = {https://www.osti.gov/biblio/22490492},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1665,
place = {United States},
year = {Wed Jun 24 00:00:00 EDT 2015},
month = {Wed Jun 24 00:00:00 EDT 2015}
}
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