𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical assigment of the electronic ground state of the formyloxyl radical

✍ Scribed by O. Kikuchi


Publisher
Elsevier Science
Year
1977
Tongue
French
Weight
198 KB
Volume
18
Category
Article
ISSN
0040-4039

No coin nor oath required. For personal study only.

✦ Synopsis


in Japan 7 Mqy 1977; received in UK ior Publication 27 laity 1977) "C or II ?" is a recent point in dispute for the electronic ground state of acyloxyl radicals which are very important intermediates in thermal and photochemical decomposition of acyl peroxides. Both ESR-experimental 1.2 and MO-'AZ(~) 1200 -185.54552 Cs 'A'(C) 1200 -185.56996 'A"(g) 1200 -185.55832 a) The OCO angle which gave the lowest energy for each state.


πŸ“œ SIMILAR VOLUMES


The ground-state electronic structure of
✍ Azumao Toyota; Takeshi Nakajima πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 French βš– 196 KB

The ground-state geometrical structure of the heptafulvalene trianion radical, calculated by using the semiempirical open-shell SCF MO method, is found to be of Czv symmetry.

A theoretical study of the MgNC/MgCN iso
✍ Ota BludskΓ½; Vladimı́r Ε pirko; Tina Erica Odaka; Per Jensen; Tsuneo Hirano πŸ“‚ Article πŸ“… 2004 πŸ› Elsevier Science 🌐 English βš– 235 KB

This paper reports the first theoretical treatment of the MgNC $ MgCN isomerization in the X2 S ΓΎ electronic ground state. Based on ab initio data, a global potential energy surface encompassing the MgNC and MgCN minima (which both correspond to linear geometries) has been constructed, and this surf