Reaction mechanism – explored with the unified reaction valley approach

Abstract

One of the ultimate goals of chemistry is to understand and manipulate chemical reactions, which implies the ability to monitor the reaction and its underlying mechanism at an atomic scale....

Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory

“…We have recently developed a unique local mode force constant between the metal and the geometric center of the ring to quantitatively describe metal–π interactions, 37 typically found in sandwich compounds 38,39 but also in transition metal catalysts 40 and enzymes as well. 41…”

Benchmark ab initio characterization of the complex potential energy surfaces of the HOO− + CH3Y [Y = F, Cl, Br, I] reactions

“…100 The exploration of the stationary points was conducted based on previous studies and chemical intuition; 24,38,95 nevertheless, it is important to note that automated methods and approaches for identifying reaction pathways and stationary points in chemical reactions are becoming more and more prevalent. 101–103 Thereafter, in order to attain more accurate geometries, energies and harmonic frequencies for the stationary points, the explicitly-correlated coupled-cluster singles, doubles, and perturbative triples (CCSD(T)-F12b) method 104–106 is utilized with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. 100 To achieve a more in-depth mapping, intrinsic reaction coordinate (IRC) computations are also carried out from the saddle points at the MP2/aug-cc-pVDZ level of theory.…”