Theoretical predictions of nonlinear optical characteristics of novel chromophores with quinoxalinone moieties

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.