S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989592:15310/18:73584608
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study
Original language description
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.
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
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics
ISSN
0301-0104
e-ISSN
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Volume of the periodical
500
Issue of the periodical within the volume
Jan 26
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
37-44
UT code for WoS article
000424577300006
EID of the result in the Scopus database
2-s2.0-85034949388