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AB initio molecular orbital calculations on the benzyl, anilino and phenoxyl radicals

✍ Scribed by A. Hinchliffe

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
214 KB
Volume
27
Category
Article
ISSN
0009-2614

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✦ Synopsis

We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.

πŸ“œ SIMILAR VOLUMES

Ab initio calculations on the benzyl rad
Ab initio calculations on the benzyl radical
✍ A. Hinchliffe πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 96 KB

An ab initio calculation of the ESR.proton coupling constants in the benzyl radical is reported. The results compare reasonably well with experLrnent aa~d are similar to those obtained from semi-empirical rr electron calculations.

Ab initio molecular orbital calculations
Ab initio molecular orbital calculations on oxiranylidene and ethynol
✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 322 KB

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w