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Theoretical study on the second‐order nonlinear optical properties of nonconjugated D‐π‐A chromophores
Author(s) -
Yang Guochun,
Su Zhongmin
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22006
Subject(s) - polarizability , chromophore , conjugated system , chemistry , density functional theory , nonlinear optical , order (exchange) , chemical physics , computational chemistry , electron , quantum chemistry , nonlinear system , photochemistry , quantum mechanics , physics , molecule , organic chemistry , polymer , finance , economics , supramolecular chemistry
Density functional theory calculations have been carried out on nonconjugated D‐π‐A chromophores to investigate the different electron donors and conjugated bridges effects on the molecular nonlinear optical response. The results show that the large second‐order polarizability values can be achieved through careful combination of available electron donors, conjugated bridges for our studied nonconjugated D‐π‐A chromophores. The calculations also provide a clear explanation for the second‐order polarizability changes from the standpoint of transition energies, oscillator strengths, electron density difference, and bond length alternation. Solvent effect has great influence on the second‐order polarizability and electronic absorption spectrum. It is hoped that the results presented in this article will give some hints to the interrelated studies. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009