Molecular hydrogen formation in the interstellar medium: the role of polycyclic aromatic hydrocarbons analysed by the reaction force and activation strain model

Theoretical Study of the Mechanism of Catalytic Enanteoselective N–H and O–H Insertion Reactions

“…For each elementary process, critical points partition the reaction force profile into three regions: − the reactant (R) region, the transition state (TS) region, and the products (P) region. Furthermore, areas under the reaction force profile define works associated with structural and electronic reordering, which are calculated as follows: It has been demonstrated − that W 1 and W 4 involve mainly structural rearrangements, while the transition region, defined between ξ 1 and ξ 2 and associated with W 2 and W 3 , is governed by bond breaking/forming processes accompanied by strong fluctuation in some electronic properties.…”

Potential Catalytic Role of Small Heterocycles in Interstellar H2 Formation: A Laboratory Astrochemistry Study on Furan and Its Hydrogenated Forms

“…Therefore, before dissipation of the kinetic energy into the matrix, some suprathermal H atoms might be present, which can react with the sample more readily. The extra energy is (6) 745.7 (m) ν 20 839.5 (5) 840.4 (w) ν 19 870.5 (7) 862.7 (w) a ν 18 902.9 (12) 913.8 (m) ν 17 928.9 (61) 935.0 (s) ν 16 1017.7 (7) 1012.1 (m) ν 14 1131. 7 (36) 1143.5 (m) ν 12 1235.8 (22) 1239.9 (w) 2ν 21 1319.3 (12) 1329.4 (m) ν 9 2804.7 (47) 2812.3 (w) ν 4…”

A deeper analysis of the role of synchronicity on the Bell–Evans–Polanyi plot in multibond chemical reactions: a path-dependent reaction force constant

“…This definition of DE act has allowed analysing the effect of a given substituent, 17 solvent [29][30][31] or catalyst 32,33 by inspecting changes in both energetic components. The F(x)-based analysis has been coupled to the activation strain model [34][35][36] and the interacting quantum atoms 37,38 to gain additional insights into the physical phenomena governing each reactive region.…”