On the geometry and electronic properties of the FeS site of the two-iron ferredoxins

✍ Scribed by J.A. Hagarman; S.I. Shupack

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 178 KB
• Volume: 19
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85052-3

✦ Synopsis

Semi-empirical LCAO MO theory has been used to calculate ground-state wavefunctions for modets of the osidized form of the two-iron ferredoxins. A large number of conformers were examined. Geometricaf variafions included Fe-Fe distance, Sb-Sb distance, and S,-Fe-S, angle. Ground-state wnveftinctions were used to caisuIate field-gradient tensors and subsequently quadrupolar splittings and asymmetry parameters. Best mode!s were determined from a reasonable fit of Mijssbauer results to experimental data.