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- W1966323746 abstract "We have performed density-functional theory calculations for the V(CO)6 radical, the Co(Cp)2 radical, and the Co(Cp)2|V(CO)6 radical pair. Primary interest was in the V(CO)6 radical in both the isolated species and in the radical pair. Several stable structures were found for the Jahn−Teller-active 17-electron V(CO)6 radical for both the isolated radical and in the radical pair. We confirmed prior studies that identified a D3d structure as most stable, a D4h structure at higher energies, and a transition state of D2h structure. We also found a new stable structure of C2h geometry that is close (∼130 cm-1) to the lowest-energy D3d structure. We calculated the relative energies of the isolated radical structures and the radical-pair structures as a function of the metal−metal distance. In addition, we estimated interconversion barriers between these structures and found similar results for both the isolated radical and the radical pair. This similarity suggests that the radical pair is rapidly interconverting at room temperature in the same manner as the isolated radical. This has implications in the interpretations of ultrafast electron-transfer dynamics. Specifically, a rise was observed for the radical carbonyl stretch vibration in the radical pair when the ion-pair charge-transfer absorption created excess vibrational energy in the radical pair. The rise time is not likely to be due to rapid geometric interconversion but is probably due to anharmonic coupling between highly excited low-frequency modes and the high-frequency carbonyl stretches leading to a broadened carbonyl absorption band immediately after excitation. The observed rise time in absorption is conjectured to correlate with cooling of the low-frequency vibrations to the solvent over 200 fs." @default.
- W1966323746 created "2016-06-24" @default.
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- W1966323746 date "2004-01-21" @default.
- W1966323746 modified "2023-09-24" @default.
- W1966323746 title "Density Functional Theory Studies of the Co(Cp)<sub>2</sub>|V(CO)<sub>6</sub> Radical-Pair System" @default.
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- W1966323746 doi "https://doi.org/10.1021/jp036383f" @default.
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