Molecular Modeling in Dye Chemistry: Studies Involving Two Disperse Dyes

摘要

The equilibrium geometries of C.I. Disperse Yellow 86 and C.I. Disperse Red 167 are predicted using semi-empirical and mechanical methods. All semi-empirical geometry optimizations involve MNDO, MINDO/3 AM1 and PM3 Hamilitonians implemented in MOPAC, and CNDO and INDO Hamiltonians implemetned in ZINDO for self-consistent field energy calculations, MOPAC optimizations use a Broyden-Fletcher-Goldfarb-Shanno function minimizer, while ZINDO optimizations employ a Newton-Raphso search minimization technique. All semi-empirical optimization are initiated from an identical starting structure that has been optimized with an augmented MM2 mechanical forcefiedl in conjunction with a conjugate gradient minimizer algorithm.