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Ab-initio calculations on the 1-imidazolyl radical

โœ Scribed by K. van der Meer; J.J.C. Mulder


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
274 KB
Volume
34
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Ab initio calculations on the benzyl rad
โœ A. Hinchliffe ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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
โœ A. Hinchliffe ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 214 KB

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.