Abstract
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 (T0–T1) 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. Keywords: carbenes, conformational isomerism, triplet–triplet transitions, CS-INDO/CI calculations, ZFS D parameters.
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