A theoretical study on certain iron-sulfur and iron-selenium clusters

Date

2003-04-04

Author

Turker, L
Erkoç, Şakir

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[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters, all having four cysteinyl moieties as ligands have been considered for ab initio quantum chemical analysis at the level of 6-31G (RHF). All the structures are found to be stable and the stability of Se containing structures increases as the number of Se atoms increases. The inter frontier molecular orbital energy gaps and the HOMO energies follow the same order.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57197

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00655-3

Collections

Department of Physics, Article

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Citation Formats

L. Turker and Ş. Erkoç, “A theoretical study on certain iron-sulfur and iron-selenium clusters,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 17–21, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57197.