The Roles of the Non-centrosymmetrically Substituted Groups in Several Aromatic NLO Materials

Abstract

Abstract: The molecular second-order nonlinear optical(NLO) polarizabilities β-of several aromatic NLOmaterials were calculated and the roles of the non-centrosymmetrically substituted groups in these compounds were studied. The results showed that the strong donor-acceptor(such as nitro and amino group etc.) para-disubstituted compounds usually crystallized in a centrosymmetric crystal structure and therefore had no SHG(second harmonic generation) effect. However, they would show very strong SHGeffect when the groups CH₃, Cl, Br or NHCOCH₃ were non-centrosymmetrically attached to these molecules. The intromolecular charge transfer and the molecular polarizabilities were hardly dependent on these substituents. But they played an important role in forming the non-centrosymmetric crystal structures and therefore the second harmonic generation response. So such non-centrosymmetrically substituted groups were important in designing effective organic second-order NLOmaterials.

Key words: Substituent, Molecular secondorder nonlinear optical polarizability, Crystal structure

CLC Number:

O641

TrendMD:

ZHAO Bo, ZHOU Zhi-Hua, TAN Xi-Lin . The Roles of the Non-centrosymmetrically Substituted Groups in Several Aromatic NLO Materials[J]. Chem. J. Chinese Universities, 2001, 22(10): 1728.

References

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