ChemInform Abstract: Excited Electronic States and Internal Conversion in Cyanocobalamin

Abstract

Review: 39 refs.

Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies

“…The SADS can be used to estimate the species associated excited state spectra by adding the appropriate ground state contribution back into the difference spectra: A(λ) = ΔA(λ) + αA GS (λ) where α is the fraction of the ground state excited by the pump pulse. 4,7,8 These estimated spectra are placed on an absolute scale using the known extinction coefficients for HOCbl and plotted in Figure 4.…”

“…2,8 This is in contrast to the significant displacement observed for the S 1 state of cyanocobalamin. 4,7,8 To explore the nature of the low-lying excited states of HOCbl, density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to obtain corresponding potential energy surfaces (PESs). Figure 5 shows these PESs as a function of axial bond lengths.…”