Theoretical investigation of melatonin and its hydroxy isomers

Date

2002-07-05

Author

Erkoc, A
Erkoc, F
Keskin, N

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The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing with experimental results.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/66800

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00098-2

Collections

Department of Physics, Article

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Citation Formats

A. Erkoc, F. Erkoc, and N. Keskin, “Theoretical investigation of melatonin and its hydroxy isomers,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 73–79, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66800.