Effect of beta-Ring Rotation on the Structures and Vibrational Spectra of beta-Carotene: Density Functional Theory Analysis

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	Effect of beta-Ring Rotation on the Structures and Vibrational Spectra of beta-Carotene: Density Functional Theory Analysis
	Liu, WL ; Wang, ZG ; Zheng, ZR ; Li, AH ; Su, WH
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2008
卷号	112 期号:42 页码:10580
ISSN号	1089-5639
通讯作者	Zheng, ZR (reprint author), Harbin Inst Technol, Dept Phys, Ctr Condensed Matter Sci & Technol, Harbin 150001, Peoples R China
英文摘要	The effect of beta-ring rotation on the structures and vibrational spectroscopic characteristics of beta-carotene, including infrared (IR) intensities and Raman activities. is analyzed using density functional theory. Two stable isomers having Ci symmetry are obtained. The reversion of bond lengths is ascribed to the hyperconjugation effect. The natural bond orbital (NBO) charge analysis suggests that the NBO charges of C5 can be used to estimate the degree of pi-electron de localization. These structural variations are used to analyze and assign the vibrational spectra. It is concluded that (a) the similar rotational angle dependencies of v1 and v2 frequencies Justify the contribution of C = C stretch vibrations to the v2 mode and explain the same conjugation length dependencies of v1 and v2 frequencies in polyenes, (b) the v1 mode can be assigned to the C = C stretching, in the central part of polyene chain, whereas beta-rings play an important role in v2 and IR1 bands, especially for the all-trans isomer, and (c) the transition dipole moment of the calculated IR1 absorption band is relevant to the conjugation degree and the crossing angle between the eigenvectors of the polyene chain and the C5 = C6 stretching vibration. This theoretical analysis, together with our previous Raman spectral experiments, suggests that the C6-C7 bond is easier to be twisted than other parts of beta-carotene molecule and so provides an insight into the structures of carotenoids and the properties of binding sites III carotenoproteins.
学科主题	Physics
收录类别	SCI
语种	英语
WOS记录号	WOS:000260100800019
公开日期	2012-04-18
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/7703]
专题	上海应用物理研究所_中科院上海应用物理研究所2004-2010年
推荐引用方式 GB/T 7714	Liu, WL,Wang, ZG,Zheng, ZR,et al. Effect of beta-Ring Rotation on the Structures and Vibrational Spectra of beta-Carotene: Density Functional Theory Analysis[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2008,112(42):10580.
APA	Liu, WL,Wang, ZG,Zheng, ZR,Li, AH,&Su, WH.(2008).Effect of beta-Ring Rotation on the Structures and Vibrational Spectra of beta-Carotene: Density Functional Theory Analysis.JOURNAL OF PHYSICAL CHEMISTRY A,112(42),10580.
MLA	Liu, WL,et al."Effect of beta-Ring Rotation on the Structures and Vibrational Spectra of beta-Carotene: Density Functional Theory Analysis".JOURNAL OF PHYSICAL CHEMISTRY A 112.42(2008):10580.