| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 10571252 | Inorganica Chimica Acta | 2011 | 5 Pages |
Abstract
⺠DFT and TDDFT calculations on a photoactive {FeNO}6 (1) and its photoinactive {FeNO}7 (2) congener have been performed. ⺠The calculations support Fe(II)-NO+ and Fe(II)-NO assignment for 1 and 2, respectively. ⺠Low energy transitions from MOs with appreciable carboxamido character to Fe-NO antibonding MOs in 1 leads to NO photolability. ⺠The excess electron density on the NO moiety in 2 does not favor such transitions and makes it insensitive to light.
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Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Nicole L. Fry, Xiao P. Zhao, Pradip K. Mascharak,