A theoretical study on coenzyme Q(10) and its reduced form. AM1 treatment


Turker L.

ACH-MODELS IN CHEMISTRY, vol.137, pp.701-710, 2000 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 137
  • Publication Date: 2000
  • Title of Journal : ACH-MODELS IN CHEMISTRY
  • Page Numbers: pp.701-710

Abstract

Coenzyme Q(10) (CoQ(10)) and its reduced form, ubiquinol (CoQ(10)H(2)) were subjected to semiempirical quantum chemical treatment at the level of AM1-RHF type calculations. Both of the structures are stable having negative total and binding energies and exothermic heats of formation. The frontier molecular orbital characteristics, electrostatic contour diagrams and charge distributions of these structures were presented.