Theoretical assigment of the electronic ground state of the formyloxyl radical
β 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.
β¦ 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.
π SIMILAR VOLUMES
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.
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