Theoretical investigation of melatonin and its hydroxy isomers


Erkoc A., Erkoc F., Keskin N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.587, ss.73-79, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 587
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00098-2
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.73-79

Özet

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. (C) 2002 Elsevier Science B.V. All rights reserved.