TY - JOUR
T1 - Nonlinear optical properties of nitro-aniline and methyl-aniline compounds - an exact correction vector INDO-SDCI study
AU - Shuai, Z.
AU - Ramasesha, S.
AU - Brédas, J. L.
N1 - Funding Information:
This work is partly supported by the Belgian Prime Minister’s Science Policy Office ‘P&e d’At- traction Interuniversitaire No. 16: Chimie Supramo-le’culaire et Catalyse’, FNRS/FRFC, and an IBM Academic Joint Study. It is conducted in the frame-work of the Commission of European Union Human Capital and Mobility Networks SELMAT and ‘New Third-Order Nonlinear Optical Molecular Materials’. The authors are grateful to Professor M. Zemer for providing a copy of his ZINDO package.
PY - 1996/2/16
Y1 - 1996/2/16
N2 - We have applied the correction vector (CV) method coupled with the intermediate neglect of differential overlap-single and double configuration interaction semiempirical approach to calculate the nonlinear optical coefficients of donor-acceptor conjugated compounds consisting in ortho-, meta-, and para-substituted benzene derivatives as well as the corresponding octupolar molecules. The CV method has been shown to be both exact and computationally effective. We find that for weak donors such as a methyl group, the NLO response efficiency orders as: octu > para > meta > ortho; however, if the donor becomes stronger and consists in an amino group, then: para > ortho > meta > octu. The results are in agreement with experimental findings and can be rationalized in terms of a competition between the effects related to structural resonance and charge separation length.
AB - We have applied the correction vector (CV) method coupled with the intermediate neglect of differential overlap-single and double configuration interaction semiempirical approach to calculate the nonlinear optical coefficients of donor-acceptor conjugated compounds consisting in ortho-, meta-, and para-substituted benzene derivatives as well as the corresponding octupolar molecules. The CV method has been shown to be both exact and computationally effective. We find that for weak donors such as a methyl group, the NLO response efficiency orders as: octu > para > meta > ortho; however, if the donor becomes stronger and consists in an amino group, then: para > ortho > meta > octu. The results are in agreement with experimental findings and can be rationalized in terms of a competition between the effects related to structural resonance and charge separation length.
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U2 - 10.1016/0009-2614(95)01458-6
DO - 10.1016/0009-2614(95)01458-6
M3 - Article
AN - SCOPUS:0004995049
SN - 0009-2614
VL - 250
SP - 14
EP - 18
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -