Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1–, 2–, 3–; L = dithiolene)

Surawatanawong, P., Sproules, S. , Neese, F. and Wieghardt, K. (2011) Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1–, 2–, 3–; L = dithiolene). Inorganic Chemistry, 50(23), pp. 12064-12074. (doi: 10.1021/ic201565d)

Abstract

The electronic structures and spectroscopic parameters for the electron transfer series [Fe(NO)(L)2]z (z = 1+, 0, 1−, and 2−; L = S2C2R2; R = p-tolyl, CN) were calculated using density functional theory and compared to experimental data. The tri-, di-, and monoanions are {FeNO}8,7,6 species, respectively. The neutral and monocationic members are {FeNO}6 ↔ {FeNO}7 complexes whose electronic structures are modulated by the dithiolene ligand substituents.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Sproules, Dr Stephen
• Authors: Surawatanawong, P., Sproules, S., Neese, F., and Wieghardt, K.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Inorganic Chemistry
• Publisher: American Chemical Society
• ISSN: 0020-1669
• ISSN (Online): 1520-510X