Abstract
New class of nonlinear-optical (NLO) chromophores is proposed, containing quinoxalin-2-one moiety in π-electron bridge. The chromophores electric characteristics (dipole moments and molecular polarizabilities) are calculated in the framework of the DFT technique, and structure–property relationship is established. The chromophores with donor bound in position 3 to quinoxalin-2-one one through vinyl group demonstrate the greatest NLO characteristics among the molecular systems under study. The calculated values of the first hyperpolarizability for the chromophores with 3,7-divinylquinoxalin-2-one π-electron bridge and TCF and TCP acceptor fragments exceed the corresponding values of the majority of the known world analogues.
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