Conspectus This Account outlines interplay of theory and experiment in the quest to identify
the reactive-spin-state in chemical reactions that possess a few spin-dependent routes …

The accurate prediction of rate constants for chemical reactions in solution, using
computational methods, is a challenging task. In this work, a computational protocol …

The development of a variety of nanoscale applications, requires the fabrication and control
of atomic,, or molecular switches, that can be reversibly operated by light, a short-range …

Spectroscopic studies of meso-tetraphenylporphyrin and other meso-substituted porphyrin
derivatives have revealed a dual fluorescence emission process. The first emission is the …

The proton transfer tautomerism of porphyrins and their derivatives have been widely
studied because of the biological relevance and the interest of the mechanism involved. 1 …

This article addresses the intriguing hydrogen-abstraction (H-abstraction) and oxygen-
transfer (O-transfer) reactivity of a series of nonheme [FeIV (O)(TMC)(Lax)] z+ complexes …

In this paper, the Arrhenius curves of selected hydrogen-transfer reactions for which kinetic
data are available in a large temperature range are reviewed. The curves are discussed in …

We show by experiments that nonheme FeIVO species react with cyclohexene to yield
selective hydrogen atom transfer (HAT) reactions with virtually no C C epoxidation …

In this article, we present a meticulous computational study to foresee the effect of an oxygen-
rich macrocycle on the reactivity for C–H activation. For this study, a widely studied nonheme …

Band assignment for oxy, deoxy and methemoglobin using orbital promotion is crucial to
understanding inter-relation of electronic transitions. Spectral changes may be correlated …