Theoretical investigation of quercetin and its radical isomers

Date

2003-08-01

Author

Erkoc, E
Erkoc, F
Keskin, N

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The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/66840

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00237-9

Collections

Department of Physics, Article

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Citation Formats

E. Erkoc, F. Erkoc, and N. Keskin, “Theoretical investigation of quercetin and its radical isomers,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 141–146, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66840.