N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00560070" target="_blank" >RIV/68378271:_____/22:00560070 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.molstruc.2022.133657" target="_blank" >https://doi.org/10.1016/j.molstruc.2022.133657</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2022.133657" target="_blank" >10.1016/j.molstruc.2022.133657</a>
Alternative languages
Result language
angličtina
Original language name
N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies
Original language description
In the present research work, a single crystal of N, N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyl disulfide (BBDD) is analyzed by S-XRD and computational technique. The crystal structure of BBDD is greatly stabilized by strong C—H...Br, C—H...S, and C—H...H intermolecular hydrogen bond interactions. DFT computation is used to obtain a better understanding of molecular properties. Hirshfeld surfaces analysis and 2D fingerprint plots were used to investigate the unique supramolecular topology produced by diverse intra and intermolecular interactions. The crystal structure was optimized using B3LYP/6-311++G(d, p) basis set and the energy difference between HOMO and LUMO is 3.69 eV indicating the possibility of charge transfer in the BBDD compound.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
1872-8014
Volume of the periodical
1268
Issue of the periodical within the volume
Nov
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
14
Pages from-to
133657
UT code for WoS article
000834608300008
EID of the result in the Scopus database
2-s2.0-85134611254