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

0489583 - ÚOCHB 2019 RIV NL eng J - Journal Article
Zierkiewicz, W. - Fanfrlík, Jindřich - Michalczyk, M. - Michalska, D. - Hobza, Pavel
S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study.
Chemical Physics. Roč. 500, Jan 26 (2018), s. 37-44. ISSN 0301-0104. E-ISSN 1873-4421
Institutional support: RVO:61388963
Keywords : chalcogen bond * carbon disulfide * diazines * DFT
OECD category: Physical chemistry
Impact factor: 1.822, year: 2018

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.
Permanent Link: http://hdl.handle.net/11104/0283972