𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The hyperfine structure in the ethylene radical cation: An accurate CI study

✍ Scribed by Sten Lunell; Ming-Bao Huang

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
511 KB
Volume
168
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The hyperfine structure in the ethylene radical cation, including isotropic and anisotropic coupling constants for H and W, has been computed from accurate CI wavefunctions calculated at the experimental geometry. The isotropic hypexfine coupling constant for the protons is obtained as -4.5 G and for the carbon atoms -3.0 G for a torsion angle of 25". The calculated aa value was found to be very sensitive to the torsion angle around the C-C bond. This fact was used to obtain an independent estimate of 28" for the torsion angle from recent ESR measurements.

πŸ“œ SIMILAR VOLUMES

The electronic structure of cis- and tra
The electronic structure of cis- and trans-decalin radical cations in halocarbon matrices: an ESR and MNDO study
✍ V.I. Melekhov; O.A. Anisimov; L. SjΓΆqvist; A. Lund πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 642 KB

The ESR spectra of radical cations of cis-and trans-deealin have been recorded in different halocarbon matrices within the temperature range 4.2 IO 130 K. The ground-state structures of both isomers have been calculated using the UHF/MNDO technique and found to be 'As or ZB, for transdecalin+ and 'A

The structure of the radical cation of e
The structure of the radical cation of ethylene oxide (oxirane) in low-temperature matrices
✍ Christopher J. Rhodes; Martyn C.R. Symons πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 252 KB

Based on analysis of ESR spectra, it is suggested that the initial species formed by electron loss from oxirane( '%) in CFCIs at 77 K is the ring-closed o(n) radical, rather than the ring-opened "allylic" radical.

An ENDOR study of the canthaxanthin cati
An ENDOR study of the canthaxanthin cation radical in solution
✍ L. Piekara-Sady; A.S. Jeevarajan; L.D. Kispert πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 397 KB

The cation radical of canthaxanthin was generated electrochemically in dichloromethane and its solution ENDOR spectrum is reported for the first time. The isotropic proton hypertine coupling constants are in reasonable agreement with those calculated by RHF-INDO/SP molecular orbital methods for a pl