Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

Peiwang Zhu; Peng Wang; Cheng Ye

doi:10.1016/S0009-2614(99)00796-4

Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

Peiwang Zhu
, Peng Wang
, Cheng Ye

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

12 Scopus citations

Abstract

Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ₀ of first hyperpolarizability (β₀) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10^-45 esu. The origin of such high μβ₀ was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.

Original language	English
Pages (from-to)	306-314
Number of pages	9
Journal	Chemical Physics Letters
Volume	311
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(99)00796-4
State	Published - 24 Sep 1999
Externally published	Yes

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@article{1b54c6d2db4040e0b1bc247d89fa021d,

title = "Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines",

abstract = "Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ0 of first hyperpolarizability (β0) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10-45 esu. The origin of such high μβ0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.",

author = "Peiwang Zhu and Peng Wang and Cheng Ye",

note = "Funding Information: This work was supported by Natural Science Foundation of China under grants 59790050, 29704009, and the Advanced Material Committee of China under contract 863-715-002-0120.",

year = "1999",

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doi = "10.1016/S0009-2614(99)00796-4",

language = "English",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

AU - Zhu, Peiwang

AU - Wang, Peng

AU - Ye, Cheng

N1 - Funding Information: This work was supported by Natural Science Foundation of China under grants 59790050, 29704009, and the Advanced Material Committee of China under contract 863-715-002-0120.

PY - 1999/9/24

Y1 - 1999/9/24

N2 - Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ0 of first hyperpolarizability (β0) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10-45 esu. The origin of such high μβ0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.

AB - Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ0 of first hyperpolarizability (β0) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10-45 esu. The origin of such high μβ0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.

UR - https://www.scopus.com/pages/publications/0000927856

U2 - 10.1016/S0009-2614(99)00796-4

DO - 10.1016/S0009-2614(99)00796-4

M3 - Article

AN - SCOPUS:0000927856

SN - 0009-2614

VL - 311

SP - 306

EP - 314

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

Abstract

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