Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives

Hui Tan; Xiaohua Ma; Ran Liang; Xi Cheng Ai; Meng Tao Sun; Jian Ping Zhang

Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives

Hui Tan, Xiaohua Ma, Ran Liang, Xi Cheng Ai^*, Meng Tao Sun, Jian Ping Zhang

^*Corresponding author for this work

Advanced Membranes and Porous Materials Center

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

Abstract

Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl) thiazol-2-yl)ethene-1, 1, 2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.

Original language	English (US)
Pages (from-to)	357-360
Number of pages	4
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	31
Issue number	2
State	Published - Feb 1 2010

Keywords

Density functional theory
Electron absorption spectrum
First-order hyperpolarizability
Thiazole

ASJC Scopus subject areas

Chemistry(all)

Cite this

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title = "Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives",

abstract = "Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl) thiazol-2-yl)ethene-1, 1, 2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.",

keywords = "Density functional theory, Electron absorption spectrum, First-order hyperpolarizability, Thiazole",

author = "Hui Tan and Xiaohua Ma and Ran Liang and Ai, {Xi Cheng} and Sun, {Meng Tao} and Zhang, {Jian Ping}",

year = "2010",

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language = "English (US)",

volume = "31",

pages = "357--360",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

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publisher = "Higher Education Press",

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TY - JOUR

T1 - Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives

AU - Tan, Hui

AU - Ma, Xiaohua

AU - Liang, Ran

AU - Ai, Xi Cheng

AU - Sun, Meng Tao

AU - Zhang, Jian Ping

PY - 2010/2/1

Y1 - 2010/2/1

N2 - Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl) thiazol-2-yl)ethene-1, 1, 2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.

AB - Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl) thiazol-2-yl)ethene-1, 1, 2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.

KW - Density functional theory

KW - Electron absorption spectrum

KW - First-order hyperpolarizability

KW - Thiazole

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M3 - Article

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SN - 0251-0790

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JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 2

ER -

Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives

Abstract

Keywords

ASJC Scopus subject areas

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