Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation.

ABSTRACT: Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C₅H₄N, X=NH₂, CH₃, H, CN, NO₂) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between -9.58 and -12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between -10.78 and -11.81 kJ/mol. The C structure is characterized by π-interaction and has binding energies between -10.76 and -13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations. The role of the electrostatic potential of the pyridines on th

SUBMITTER: Bhattarai S 

PROVIDER: S-EPMC7024555 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature