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Electronic structure and nonlinear optical properties of push–pull conjugated molecules
Author(s) -
Meyers F.,
Brédas J. L.
Publication year - 1992
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/qua.560420531
Subject(s) - conjugated system , molecule , nonlinear optical , ab initio , computational chemistry , chemistry , pyrrole , methylene , ab initio quantum chemistry methods , chemical physics , nonlinear system , acceptor , series (stratigraphy) , physics , polymer , organic chemistry , quantum mechanics , paleontology , biology
We present a review of ab initio calculations we recently performed on organic molecules presenting promising quadratic nonlinear optical properties. These molecules constitute so‐called push–pull conjugated compounds in which a conjugated segment is capped at one end by an acceptor group and at the other end by a donor group. We foucs on three series of systems: (i) p ‐amino‐ p ′‐nitrodiphenylacetylenes for which “unusual” distorsion patterns have been recently reported; (ii) benzodithiapolyenals, which present among the largest second‐order polarizabilities ever measured; and (iii) 2‐methylene‐2 H ‐pyrrole derivatives. Our results are found to provide a detailed understanding of the avilable experimental data.