Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores

Density functional theory calculations are performed to study the (hyper)polarizabilities of a series of planar and twisted intramolecular charge transfer molecules (tictoids) with different electron‐donating and electron‐withdrawing groups. Both similarity and difference between the planar and twis...

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Bibliographic Details
Published in:International journal of quantum chemistry 2012-02, Vol.112 (4), p.1086-1096
Main Authors: Liu, Liuxia, Xue, Ying, Wang, Xin, Chu, Xiang, Yang, Mingli
Format: Article
Language:English
Subjects:
(hyper)polarizability
DFT calculation
solvent effect
substitution effect
twisted D-π-A chromophores
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Summary:Density functional theory calculations are performed to study the (hyper)polarizabilities of a series of planar and twisted intramolecular charge transfer molecules (tictoids) with different electron‐donating and electron‐withdrawing groups. Both similarity and difference between the planar and twisted molecules are noted in their (hyper)polarizability variation with respect to substituent and solvent dielectric constant. When compared with dramatic enhancements resulting from geometry twist and solvent effect, substitution to D/A pairs leads to relatively moderate variation in (hyper) polarizability. In addition, tictoids with different substituents may exhibit different solvent effects in their hyperpolarizability magnitudes. Our calculations suggest that the nonlinear optical response of the tictoids could be tuned by appropriately selecting the donor/acceptor pairs and solvents. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.23087