Reaction mechanism of hydrogen cyanide catalyzed by gas‐phase titanium

Abstract

To explore the details of the reaction mechanism of Ti atom with HCN, the reactive site and reactivity have been predicted first, the potential energy surfaces have been systematically studied at different theoretical levels. Four different reaction pathways and product distribution are discussed by means of the activation strain model and Curtin–Hammett principle. In addition, the structures, bonding properties and the frontier molecular orbital interaction diagrams of main stationary points were analyzed by atoms in molecules and natural bond orbital. The results show that for this system, there are four reaction pathways, in which path b (HCN＋Ti→IM1→TS1→IM2→T2b→IM4) is the most favorable pathway.

Rationalizing Aggregate Structures with Orbital Contributions to the Exchange‐Repulsion Energy**

“…Thus, according to the Hunter‐Sanders model, [16] very different arrangements are expected for the benzene‐dimer and the benzene‐hexafluorobenzene aggregate. In strong contrast, the theoretically well‐established π ‐stacked structures differ surprisingly little [8,9,43–45] . For the benzene dimer an interplanar distance of 3.4 Å and a displacement of 1.8 Å along the molecular plane [43] was found while an interplanar distance of 3.5 Å and a shift of 1.0 Å have been reported for benzene‐hexafluorobenzene [44] .…”

Overview of antiproton affinities for functional groups relevant in particle‐beam cancer therapy

“…Similar work has been carried out regarding proton affinities for amino acids in Dinadayalane et al, Bleiholder et al, and Gronert et al, proton‐molecule collisional reaction mechanisms from studying PES in Wang et al, and electron affinities in Driver and Jena . For antiproton affinities, a related topic is the capture probability of muons, since a muon has the same charge and comparable mass (about 9 times smaller) to an antiproton.…”