Practical PPP molecular orbital calculations of absorption maxims of quinones. Part 2. Evaluation of the spectrochemical softness based on the absolute hardness
K. Hiruta et al., Practical PPP molecular orbital calculations of absorption maxims of quinones. Part 2. Evaluation of the spectrochemical softness based on the absolute hardness, DYE PIGMENT, 48(1), 2001, pp. 35-41
The first absorption maxima of linear para acenoquinones (LPAs) were calcul
ated by the Pariser-Parr-Pople molecular orbital (PPP MO) method using a no
vel, two-centre electron repulsion integral new-gamma. The spectrochemical
softness parameter k in the new-gamma was evaluated from the absolute hardn
ess, eta (PPP) and eta (HMO), which were obtained by the PPP MO and the HMO
level approximations, respectively. The first absorption maxima calculated
using the new-gamma with k obtained from eta (PPP) are greatly improved to
reproduce the observed values better than using the conventional Nishimoto
.Mataga-gamma function, (C) 2001 Elsevier Science Ltd. All rights reserved.