Influence of rotational isomerism on two-photon absorption properties of FTC chromophores

The influence of rotational isomerism on the two-photon absorption （TPA） of FTC chromophores has been investi- gated using the quadratic response theory with the B3LYP functional. Eight rotamers induced by three rotatable single bonds in the molecule are fully optimized, and it is found that their c...

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Published inChinese physics B Vol. 21; no. 11; pp. 507 - 512
Main Author 韩广超 赵珂 刘朋伟 张立立
Format Journal Article
LanguageEnglish
Published 01.11.2012
Subjects
B3LYP
Chromophores
Cross sections
Mathematical analysis
Rotational
TPA
Wavelengths
双光子吸收
发色团
可旋转
吸收特性
旋光异构体
生色团
Online AccessGet full text
ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/21/11/118201

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Summary:The influence of rotational isomerism on the two-photon absorption （TPA） of FTC chromophores has been investi- gated using the quadratic response theory with the B3LYP functional. Eight rotamers induced by three rotatable single bonds in the molecule are fully optimized, and it is found that their conformational energies are nearly degenerate. Our calculations demonstrate that rotational isomerism has an important effect on the TPA cross sections. For a certain rotamer, the maximum TPA cross section is enhanced significantly. In addition, in the longer wavelength region, the rotational isomerism could lead to a large shift of the TPA position.
Bibliography:rotational isomerism, two-photon absorption, organic molecule
11-5639/O4
The influence of rotational isomerism on the two-photon absorption （TPA） of FTC chromophores has been investi- gated using the quadratic response theory with the B3LYP functional. Eight rotamers induced by three rotatable single bonds in the molecule are fully optimized, and it is found that their conformational energies are nearly degenerate. Our calculations demonstrate that rotational isomerism has an important effect on the TPA cross sections. For a certain rotamer, the maximum TPA cross section is enhanced significantly. In addition, in the longer wavelength region, the rotational isomerism could lead to a large shift of the TPA position.
Han Guang-Chao, Zhao Ke, Liu Peng-Wei, and Zhang Li-Li College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/11/118201