Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective

Photodeprotection Reaction Mechanisms of Caged Species Utilizing a Photochromism Function

“…Upon irradiation, 1 is excited to the Franck–Condon region of the S 2 state, which decays to two minima of 1 1 LE and 1 1 CT on the potential energy surface of the S 1 state through the IC process. 1 1 LE undergoes cyclization via 1 TS1 with an activation energy of 5.7 kcal mol –1 to generate 1b -trans , which is an open-shell singlet state obtained by the unrestricted broken– symmetry method based on DFT . Then, 1b -trans goes through 1 TS2 overcoming an energy barrier of 1.5 kcal mol –1 to give rise to 1c .…”