期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 570, 期 1-3, 页码 43-51出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(01)00479-3
关键词
heterocyclic rings; (dicyanomethylene)-pyran derivatives; second-order polarizability; nonlinear optical properties; ZINDO-SOS
On the basis of the ZINDO program, we have designed a program to calculate the second-order nonlinear polarizabilities beta (ijk), beta (0) and beta (mu) according to the sum-over-states (SOS) expression. A series of new 4-(dicyanomethylene)-2-methyl-6-(p-dithylamino-styryl)-4H-pyran (DCM) derivatives were designed and their electron spectra and nonlinear optical properties were studied. It is proposed that these compounds possess two important excited states close to each other in energy, both contributing to hyperpolarizability in an additive fashion; 4-(dicyanomethylene)-2,6-bis-(p-donor-styryl)-4H-pyran derivatives are more nonlinear than 4-(dicyanomethylene)-2,6-bis-(p-donor-phenyl)-azo-4H-pyran derivatives. The high nonlinearities, good thermal stability and high transparency make them attractive candidates for second-order nonlinear applications such as electrooptic modulators and frequency doublers. (C) 2001 Elsevier Science B.V. All rights reserved.
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