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

Sumitra Bhattarai; Dipankar Sutradhar; Asit K Chandra; Therese Zeegers-Huyskens

doi:10.3390/molecules25020416

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

Molecules. 2020 Jan 19;25(2):416. doi: 10.3390/molecules25020416.

Authors

Sumitra Bhattarai¹, Dipankar Sutradhar¹, Asit K Chandra¹, Therese Zeegers-Huyskens²

Affiliations

¹ Department of Chemistry, North-Eastern Hill University, Shillong 793022, India.
² Department of Chemistry, University of Leuven, Leuven 3000, Belgium.

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 the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed.

Keywords: OCS; chalcogen bonds; substituted pyridines; tetrel bonds; vibrational shifts; π-bonds.

MeSH terms

Carbon
Electrons
Models, Molecular*
Molecular Conformation
Oxygen
Pyridines / chemistry*
Static Electricity
Sulfur
Thermodynamics
Vibration

Substances

Pyridines
Sulfur
Carbon
Oxygen