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Article

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

1
Department of Chemistry, North-Eastern Hill University, Shillong 793022, India
2
Department of Chemistry, University of Leuven, Leuven 3000, Belgium
*
Authors to whom correspondence should be addressed.
Academic Editors: Wiktor Zierkiewicz and Steve Scheiner
Molecules 2020, 25(2), 416; https://doi.org/10.3390/molecules25020416
Received: 6 December 2019 / Revised: 14 January 2020 / Accepted: 17 January 2020 / Published: 19 January 2020
(This article belongs to the Special Issue Spectroscopic Aspects of Noncovalent Interactions)
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. View Full-Text
Keywords: substituted pyridines; OCS; chalcogen bonds; tetrel bonds; π-bonds; vibrational shifts substituted pyridines; OCS; chalcogen bonds; tetrel bonds; π-bonds; vibrational shifts
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MDPI and ACS Style

Bhattarai, S.; Sutradhar, D.; Chandra, A.K.; Zeegers-Huyskens, T. Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation. Molecules 2020, 25, 416. https://doi.org/10.3390/molecules25020416

AMA Style

Bhattarai S, Sutradhar D, Chandra AK, Zeegers-Huyskens T. Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation. Molecules. 2020; 25(2):416. https://doi.org/10.3390/molecules25020416

Chicago/Turabian Style

Bhattarai, Sumitra, Dipankar Sutradhar, Asit K. Chandra, and Therese Zeegers-Huyskens. 2020. "Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation" Molecules 25, no. 2: 416. https://doi.org/10.3390/molecules25020416

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