Collect. Czech. Chem. Commun. 1993, 58, 378-384

Dipole Moments of meta and para Substituted Benzoyl Isothiocyanates

Ivan Danihel and Gejza Suchár

Department of Organic Chemistry, Šafárik University, 041 67 Košice, Slovak Republic


For a series of meta and para substituted benzoyl isothiocyanates, the dipole moments were determined experimentally and calculated by vector addition of the bond and group dipole moments. Confirmation analysis revealed the preference of the synclinal conformation (τ ∀ 60°), which emerges from the rotation about the C(7)-N bond. MNDO calculations were also performed for the compounds, and the dipole moments obtained were compared with those from the above procedure.