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Nature of the interaction between ammonia derivatives and carbon disulfide. A theoretical investigation
Author(s) -
Zierkiewicz Wiktor,
Michalczyk Mariusz,
Bieńko Dariusz,
Michalska Danuta,
ZeegersHuyskens Thérèse
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25369
Subject(s) - chemistry , chalcogen , natural bond orbital , lone pair , ab initio , molecule , non covalent interactions , computational chemistry , electrophile , nucleophile , atoms in molecules , interaction energy , density functional theory , crystallography , organic chemistry , hydrogen bond , catalysis
The interactions between NH 3 , its methylated and chlorinated derivatives and CS 2 are investigated by ab initio CCSD(T) and density functional BLYP‐D3 methods. The CCSD(T)/aug‐cc‐pVTZ calculated interaction energies of complexes characterized by the S···N chalcogen bonds range between −1.71 and −2.78 kcal mol −1 . The S···N bonds are studied by atoms in molecules, natural bond orbital, and noncovalent interaction methods. The lack of correlation between the interaction energies of methylated amines complexes and the electrostatic potential results from the lone pair effect in aliphatic amines. Different structures of CS 2 complexed with ammonia derivatives, stabilized by other than the S···N chalcogen bonds, are also predicted. These structures are characterized by interaction energies ranging between 1.15 and 3.46 kcal mol −1 . The results show that the complexing ability of CS 2 is not very high but this molecule is able to attack the electrophilic or nucleophilic sites of a guest molecule.