The molecular structures and conformation of o-selenobenzyl fluoride derivatives, ArSeX (Ar=C6H4CH2F; X=CN, Cl, Me): ab initio and DFT calculations

Ab initio and density functional theory methods are applied to investigate the molecular structures, intramolecular orbital interactions, and 19F and 77Se NMR chemical shifts of o-selenobenzyl fluoride derivatives, ArSeX (Ar=C6H4CH2F; X=CN,Cl,Me), at both RHF and B3LYP levels with the basis sets 6-311G∗∗ and 6-311+G∗∗. There are two stable rotational conformers for ArSeX. The energy differences between both conformers for each compound are small (within 2 kcal/mol) at various levels.