S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00489583" target="_blank" >RIV/61388963:_____/18:00489583 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/18:73584608

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.chemphys.2017.11.014" target="_blank" >http://dx.doi.org/10.1016/j.chemphys.2017.11.014</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chemphys.2017.11.014" target="_blank" >10.1016/j.chemphys.2017.11.014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Popis výsledku v původním jazyce

Carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine) have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. All possible conformers of these complexes have been found. In the chalcogen bonded complexes, the CCSD(T)/cc-pvtz calculated interaction energies (Delta E) range between -0.89 and -2.19 kcal mol(-1). These complexes are more stable than those stabilized by hydrogen bond. The linear correlation between the DE and the most negative values of the electrostatic potential surfaces (V-s,V-min) on the nitrogen atom of the diazines has been found. According to the symmetry- adapted perturbation theory (SAPT) analysis, in the chalcogen bonded complexes among all of the attraction forces the electrostatic component is the most important one, while in the hydrogen bonded and stacking complexes the dispersion contribution is the leading term. Moreover, the Natural Bond Orbitals (NBO), AIM and Noncovalent Interaction Index (NCI) analyses have been performed.

Název v anglickém jazyce

S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Popis výsledku anglicky

Carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine) have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. All possible conformers of these complexes have been found. In the chalcogen bonded complexes, the CCSD(T)/cc-pvtz calculated interaction energies (Delta E) range between -0.89 and -2.19 kcal mol(-1). These complexes are more stable than those stabilized by hydrogen bond. The linear correlation between the DE and the most negative values of the electrostatic potential surfaces (V-s,V-min) on the nitrogen atom of the diazines has been found. According to the symmetry- adapted perturbation theory (SAPT) analysis, in the chalcogen bonded complexes among all of the attraction forces the electrostatic component is the most important one, while in the hydrogen bonded and stacking complexes the dispersion contribution is the leading term. Moreover, the Natural Bond Orbitals (NBO), AIM and Noncovalent Interaction Index (NCI) analyses have been performed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

—

Svazek periodika

500

Číslo periodika v rámci svazku

Jan 26

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

37-44

Kód UT WoS článku

000424577300006

EID výsledku v databázi Scopus

2-s2.0-85034949388