Effect of β-ring rotation on the structures and vibrational spectra of β-carotene: Density functional theory analysis

Journal of Physical Chemistry A

Volumn 112, Issue 42, 2008, Pages 10580-10585

  Liu, Wei Long ^a   Wang, Zhi Gang ^b,c   Zheng, Zhi Ren ^a   Li, Ai Hua ^a   Su, Wen Hui ^a,d  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b Institute of Atomic and Molecular Physics   (China)

^c SHANGHAI INSTITUTE OF APPLIED PHYSICS   (China)

^d JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; BIOCHEMISTRY; CHEMICAL BONDS; ELECTRIC NETWORK ANALYSIS; FORMING; ISOMERS; LATTICE VIBRATIONS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; ORGANIC COMPOUNDS; ROTATION; STRETCHING; VIBRATIONAL SPECTRA;

ABSORPTION BANDS; CHARGE ANALYSIS; CONJUGATION LENGTHS; CROSSING ANGLES; DELOCALIZATION; EIGEN VECTORS; HYPERCONJUGATION EFFECTS; NATURAL BOND ORBITALS; POLYENE CHAINS; RAMAN ACTIVITIES; ROTATIONAL ANGLES; SPECTROSCOPIC CHARACTERISTICS; STABLE ISOMERS; STRETCH VIBRATIONS; STRETCHING VIBRATIONS; STRUCTURAL VARIATIONS; THEORETICAL ANALYSES; TRANS ISOMERS; TRANSITION DIPOLES;

DENSITY FUNCTIONAL THEORY;

BETA CAROTENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; QUANTUM THEORY; RAMAN SPECTROMETRY; ROTATION; VIBRATION;

BETA CAROTENE; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; ROTATION; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 55649095902     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802024v     Document Type: Article

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