MP2/aug-cc-pVDZ and CCSD (t)/CBS level of theory was applied to study the magnitude and origin of  N---S and π---S interactions. Symmetry Adapted Perturbation Theory (SAPT)  which is an energy decomposition scheme indicated that the main source of these in the transfer of charges from the N lone pair or π-electrons to the S-F σ* antibonding orbital. Atoms In Molecule analysis of electron density reveals that N---S and π---S interactions in these complexes are pure closed-shell interactions in nature. These quantum chemical calculations on these model systems will be helpful in understanding the structure of complexes systems having these subunits.

N-S vs. π-S interactions: A computational study

251st National Meeting (2016)

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