Conformational dependence of electronic spectra and zero field splitting parameters in 2-naphthylphenylcarbene

Quantum mechanical calculations using ab initio and semi-empirical methods have been carried out for elucidating the electronic structure and geometry of 2-naphthylphenylcarbene conformers. The Z/cis conformer has the lowest ground state triplet energy, the lowest triplet-triplet (T-0-T-1) transition energy, as well as the largest zero-field splitting parameter D. A clear-cut relationship between the D value and the geometry is pointed out.