THE APPLICATION OF SIMPLE-HARMONIC-OSCILLATOR CALCULATIONS (HOSE-MODEL) TO CRYSTALLOGRAPHICALLY STUDIED N-PHOSPHORYL-N,N′-DISUBSTITUTED THIOUREAS

Abstract

Simple-harmonic-oscillator calculation (HOSE-model) was applied to crystallographically studied molecules containing Y-shaped π-electron bonding unit. The method is tested for model compounds and then, applied to describe two different conformations of N-phosphoryl-N, N′-disubstituted thioureas. The contributions of resonance structures in the thiourea moiety are calculated. In molecules adopting an antiperiplanar conformation, the high contribution of polar structure creates more advantageous conditions for the formation of an intramolecular H-bond which stabilizes the molecule.