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Proceedings Paper

Molecular first hyperpolarizabilities of two photoconducting merocarbocyanines
Author(s): Pengxin Wang; Youming Chang; Yu Xu; Cheng Ye
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Paper Abstract

The dot products (mu) g(beta) CT of first hyperpolarizability and ground state dipole moment of two merocarbocyanines: 3-ethyl-5-[2-(3-ethyl-2- benzothiazolinylidene)ethylidene]rhodanine (dye I) and 3- cyano-5-[2-(3-ethyl-2-benzothiazolinylidene)- ethylidene]-4-phenyl-2(5H)-furanone (dye II) were measured experimentally with the Solvatochromism and compared to the values obtained by Am1/FF calculation. The comparable result was also obtained by the measurement of second harmonic generation for LB film of dye II. The (mu) g(beta) CT of dye II is larger than that of the famous NLO chromophore 4- N,N-dimethylamino-4-nitrostilbene (DANS). Through the calculation of the heat of formation of two dyes' various isomers, it is found that the most stable one is the (cis- ,cis-) isomer which possesses the largest (beta) value. The origin of large (beta) values for dyes has been explained based on the two-level model from the investigation of the extended molecular conjugation length, change of charge distribution between the ground and first excited state and the analysis of the frontier molecular orbitals. In addition, Dye I is a quasi-two-dimensional chromophore while Dye II is a one- dimensional one, which can be explained by whether the electron-withdrawing group in dyes has mesoionic ring characteristic or not.

Paper Details

Date Published: 14 August 1998
PDF: 11 pages
Proc. SPIE 3556, Electro-Optic and Second Harmonic Generation Materials, Devices, and Applications II, (14 August 1998); doi: 10.1117/12.318229
Show Author Affiliations
Pengxin Wang, Institute of Chemistry (China)
Youming Chang, Institute of Chemistry (China)
Yu Xu, Institute of Chemistry (China)
Cheng Ye, Institute of Chemistry (China)


Published in SPIE Proceedings Vol. 3556:
Electro-Optic and Second Harmonic Generation Materials, Devices, and Applications II
Chuangtian Chen, Editor(s)

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