A density functional analysis on the photoelectronic spectra of Fe-only hydrogenase analogues
(2007)
Journal Article
Dy, E. S., Kasai, H., Redshaw, C., & Pickett, C. J. (2007). A density functional analysis on the photoelectronic spectra of Fe-only hydrogenase analogues. e-Journal of Surface Science and Nanotechnology, 5, 148-151. https://doi.org/10.1380/ejssnt.2007.148
Density functional theory calculations have been performed on Fe-only hydrogenase analogues compounds [(i-PDT)Fe2(CP)4(CN) 2]2- (compound I) and [Fe2(CC) 4MeSCH2C(Me)-(CH2S)2(CN)]- (compound II). Results using BPW91/6-311+G(d,p) show electron affinit... Read More about A density functional analysis on the photoelectronic spectra of Fe-only hydrogenase analogues.