Nonlinearity Enhancement by Proton Transfer: A New Strategy for the Design of Nonlinear Optical Materials

Abstract

Abstract: The theoretical considerations of the molecular hyperpolarizabilities of donor acceptor substituted aromatic molecules show that the transfer of a proton from the electron-donor group of an acid HO-C₆H₄-CHCH-C₆H₄-NO₂(OSN) to the electron acceptor group of a base Me 2N-C₆H₄-CHCH-C₅H₄N(DAMS) could significantly increase β and γ for both resulting ionic species relative to the corresponding neutral molecules by using ZINDO SOS, FF/PM3 and CPHF/PM3 three methods.

Key words: Proton transfer, The first order hyperpolarizabilities, The second order hyperpolarizabilities, ZINDO SOS, FF/PM₃, CPHF/PM₃

CLC Number:

O643

TrendMD:

FU Wei, FENG Ji-Kang, PAN Ge-Bo . Nonlinearity Enhancement by Proton Transfer: A New Strategy for the Design of Nonlinear Optical Materials[J]. Chem. J. Chinese Universities, 2001, 22(11): 1869.

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Nonlinearity Enhancement by Proton Transfer: A New Strategy for the Design of Nonlinear Optical Materials

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