Se···N chalcogen bond and Se···X halogen bond involving F2C═Se: influence of hybridization, substitution, and cooperativity.

Abstract

Quantum-chemical calculations have been performed for the chalcogen- and halogen-bonded complexes of F2CSe with a series of nitrogen bases (N2, NCH, NH3, NHCH2, NCLi, and NMe3) and dihalogen molecules (BrCl, ClF, and BrF), respectively. Both types of interactions are mainly driven by the electrostatic and orbital interactions. The chalcogen bond becomes… (More)
DOI: 10.1021/acs.jpca.5b00783

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