adiabatic transition statesdensity functional theoryminimum energy crossing pointspin-forbidden reactionsspin-orbitA spin-forbidden chemical reaction involves a change in the total electronic spin state from re
adiabatic transition statesminimum energy crossing pointspin-forbidden reactionsspin-orbit couplingtransition metal oxo reactivitySpin‐forbidden reactions are frequently encountered when first row transition metal﹐xo species are involved. One possible approach to describe these challenging reactions is the so...
In this relaxation path, the electron spin transition energy exactly matches that of a phonon (Fig. 2, bottom). At low temperatures, i.e., well below the Debye temperature, the phonon density of states results in a linear increase of the direct process relaxation time Tdir−1 with ...
Electronic transitions between states of different spin multiplicity are ‘spin-forbidden’ which means that they are less probable than spin-allowed transitions. However, spin-forbidden transitions become more probable when spin–orbit coupling increases. The factors that increase the probability of phosph...
It is well-known that the proton exchanges happening within a single molecule, and/or between two or more mol- ecules, can be regarded as quantum exchanges of states, occurring through the exchanges of nuclear spin moments, within a single molecule or between the molecules, respec- tively. ...
10 showed that the reactivity of metal surfaces is dependent on their magnetic states. Using first-principles methods, they noted that in the case of adsorption of H2 on a ferromagnetic Fe surface, there is an asymmetry in the Fe-H2 interaction for majority and minority spin channels. Such ...
The new competitive mechanism of intermolecular and intramolecular hydrogen bond can be proposed with an improved mixed model. Upon the photoinduced process, the twisting intramolecular charge transfer (TICT) structure of the hydroxyphenyl imidazo [1, 2-
region to give excited states capable of single-electron transfer. These catalysts have been employed to achieve a vast range of bond-forming reactions of broad utility in organic synthesis. 16 Visible light photocatalysis has also been carried out with heterogeneous semiconductors such as mesoporous ...
light in the visible region to give excited states capable of single- electron transfer. These catalysts have been employed to achieve a vast range of bond-forming reactions of broad utility in organic synthesis. 16 Visible light photocatalysis has also been ...
Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited StatesOur recent studies on spin-state crossing reactions are summarized. With a constraint optimization method, a minimum-energy intersystem-crossing point (MEISCP) was located. With an energy decomposition ...