Nonlinear optical properties of push pull molecules grafted onto chloromethylstyrene. Hyperpolarizabilities of first- and second-order obtained by PM3, AM1 and MNDO methods. Correlation of EFISH measures on side-chain polymer with quantum chemistry result
مقال من تأليف: Daoudi, Y. ; Bonifassi, P. J. ;
ملخص: The [beta] and [gamma] values for hydroxyphenylazo, hydroxystilbene and Schiff bases molecules with various [pi]-electron-acceptor substituents, NO2, CN, CF3 are evaluated by different MOPAC programs (version 6) using the finite field procedure (FF). The theoretical values of [beta] are compared to experimental results of EFISH measures. The best correlation is obtained by MNDO method if the twisting angles between phenyl rings are fixed with PM3 values of complete optimization.
لغة:
إنجليزية