N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1268

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

133657

Kód UT WoS článku

000834608300008

EID výsledku v databázi Scopus

2-s2.0-85134611254