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Quadratic hyperpolarizabilities of nitro‐substituted pseudo‐linear dye molecules with ethylenic and azo bridges
Author(s) -
Shuto Yoshito
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:4<407::aid-qua10>3.0.co;2-z
Subject(s) - chemistry , azobenzene , nitro , molecule , excited state , benzene , computational chemistry , conjugated system , photochemistry , atomic physics , organic chemistry , physics , alkyl , polymer
Second‐order hyperpolarizabilities (β) and gas‐phase transition energies ( E ) of the para ‐disubstituted benzene, stilbene and azobenzene derivatives are calculated by the semi‐empirical self‐consistent‐field molecular orbit (SCF MO) method in the Pariser‐Parr‐Pople (PPP) approximation using a sum‐over‐state's procedure with singly excited states. The calculated zero‐frequency β (β 0 VEC ) values for all the derivatives are directly proportional to their 1/ E 2 values. The usefulness of mixing ethylenic and azo bridges in long π‐conjugated molecules is proposed in order to obtain large β values, by taking the difference between the electronic natures of these bridges into account. © 1996 John Wiley & Sons, Inc.