Bonding properties of selenium–carbon complexes: Computational modeling of H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC and HCSeOH

Abstract

Structures and bond strengths have been assessed for H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC, and HCSeOH complexes using B3PW91, B3LYP, MP2 and CCSD(T) in conjunction with augmented correlation consistent (aug-cc-pVXZ, where X=D, T, Q or 5) basis sets. Of these species, HCSeOH shows an atypical structure, with a carbon–selenium bond length and frequencies akin to those of the experimentally known triply-bonded SeC complex. Natural Bond Order (NBO) analysis provides further support of a triply bonded HCSeOH structure.