Journal of Physical Chemistry, Vol.99, No.30, 11656-11658, 1995
Origin of Nonmonotonic Dependence of the First Electronic Hyperpolarizability of Polymethine Compounds on the Donor-Acceptor Strength of Their End-Groups
For polymethine compounds, a nonmonotonic nature of dependence of their first electronic hyperpolarizability on the donor-acceptor strength of their end groups is elucidated, based on the long-polymethine-chain approximation which, in the context of the Huckel method, involves Green’s functions of end groups and permits a simple analytical representation of optical and chemical molecular parameters.
Keywords:CONJUGATED ORGANIC-MOLECULES;SEMIEMPIRICAL METHODS;DYES;OPTIMIZATION;PARAMETERS;SYSTEMS;LENGTH