Experimental and theoretical investigations of spectroscopic properties of N-acetyl-5-methoxytryptamine

被引:0
|
作者
Gunasekaran, S. [1 ]
Balaji, R. Arun [1 ]
Kumaresan, S. [2 ]
Anand, G. [2 ]
Srinivasan, S. [3 ]
机构
[1] Pachaiyappas Coll, Spectrophys Res Lab, Chennai 600030, Tamil Nadu, India
[2] Arulmigu Meenakshi Amman Coll Engn, Vadamavandal 604410, India
[3] LN Govt Arts & Sci Coll, Ponneri, Tamil Nadu, India
来源
CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY | 2008年 / 53卷 / 04期
关键词
FTIR; DFT; Melatonin; HOMO; LUMO; UV;
D O I
暂无
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
Ab initio and density functional computations of the vibrational (IR) spectrum, molecular geometry, the atomic charges and molecular polarizabilities were carried out on melatonin. The FTIR spectrum of melatonin is recorded in solid phase. Assignments were made in accordance with the calculated and experimental spectra. The UV spectrum was measured in methanol. In order to gain some insight into the recorded spectrum, the quantum mechanical calculations were performed for melatonin using both ZINDO/CIS and TD DFT with B3LYP/6-31G* basis set. In addition, isotropic H-1- and C-13-nuclear magnetic shielding constants of this compound were calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the B3LYP density functional theory using 6-311G basis set. Theoretical values are compared to the experimental data.
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页码:149 / 162
页数:14
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