Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

Guang Tao Yu; Wei Chen; Feng Long Gu; Yuuichi Orimoto; Yuriko Aoki

doi:10.1080/00268970902740548

Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

Guang Tao Yu, Wei Chen, Feng Long Gu, Yuuichi Orimoto, Yuriko Aoki

Quantum Materials Science

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The elongation finite-field method is applied to calculate (hyper)polarizabilities of polyimides PMDA/DMDB, PMDA/ODA, and PMDA/TFDB. The nonlinear optical (NLO) properties of planar structures of three polyimides are compared to those of their twist structures. It is found that all and values of the planar structures are larger than the corresponding values of the twist structures, which may be attributed to the fact that -conjugation of twist structures is decreased compared with the planar structures. All values of planar and twist structures oscillate regularly along with elongating the chain. Moreover, effect of two side-groups -CH3 and -CF3 on the NLO properties of PMDA/DMDB and PMDA/TFDB is investigated.

Original language	English
Pages (from-to)	81-87
Number of pages	7
Journal	Molecular Physics
Volume	107
Issue number	1
DOIs	https://doi.org/10.1080/00268970902740548
Publication status	Published - 2009

All Science Journal Classification (ASJC) codes

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970902740548

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title = "Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method",

abstract = "The elongation finite-field method is applied to calculate (hyper)polarizabilities of polyimides PMDA/DMDB, PMDA/ODA, and PMDA/TFDB. The nonlinear optical (NLO) properties of planar structures of three polyimides are compared to those of their twist structures. It is found that all and values of the planar structures are larger than the corresponding values of the twist structures, which may be attributed to the fact that -conjugation of twist structures is decreased compared with the planar structures. All values of planar and twist structures oscillate regularly along with elongating the chain. Moreover, effect of two side-groups -CH3 and -CF3 on the NLO properties of PMDA/DMDB and PMDA/TFDB is investigated.",

author = "Yu, {Guang Tao} and Wei Chen and Gu, {Feng Long} and Yuuichi Orimoto and Yuriko Aoki",

note = "Funding Information: Yu GT and Chen W thank the Japan Society for the Promotion of Science for a JSPS fellowship. The calculations were carried out on the Linux cluster in our laboratory and the IBM computer of KYUCC center at Kyushu University.",

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doi = "10.1080/00268970902740548",

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T1 - Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

AU - Yu, Guang Tao

AU - Chen, Wei

AU - Gu, Feng Long

AU - Orimoto, Yuuichi

AU - Aoki, Yuriko

N1 - Funding Information: Yu GT and Chen W thank the Japan Society for the Promotion of Science for a JSPS fellowship. The calculations were carried out on the Linux cluster in our laboratory and the IBM computer of KYUCC center at Kyushu University.

PY - 2009

Y1 - 2009

N2 - The elongation finite-field method is applied to calculate (hyper)polarizabilities of polyimides PMDA/DMDB, PMDA/ODA, and PMDA/TFDB. The nonlinear optical (NLO) properties of planar structures of three polyimides are compared to those of their twist structures. It is found that all and values of the planar structures are larger than the corresponding values of the twist structures, which may be attributed to the fact that -conjugation of twist structures is decreased compared with the planar structures. All values of planar and twist structures oscillate regularly along with elongating the chain. Moreover, effect of two side-groups -CH3 and -CF3 on the NLO properties of PMDA/DMDB and PMDA/TFDB is investigated.

AB - The elongation finite-field method is applied to calculate (hyper)polarizabilities of polyimides PMDA/DMDB, PMDA/ODA, and PMDA/TFDB. The nonlinear optical (NLO) properties of planar structures of three polyimides are compared to those of their twist structures. It is found that all and values of the planar structures are larger than the corresponding values of the twist structures, which may be attributed to the fact that -conjugation of twist structures is decreased compared with the planar structures. All values of planar and twist structures oscillate regularly along with elongating the chain. Moreover, effect of two side-groups -CH3 and -CF3 on the NLO properties of PMDA/DMDB and PMDA/TFDB is investigated.

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Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

Abstract

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