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Ab initio calculations on the allyl radical

✍ Scribed by A. Hinchliffe

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
290 KB
Volume
11
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Ab initio calculations on the benzyl rad
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✍ 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
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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.

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Ab initio calculations on CICN and ONCI
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✍ Γ…se StΓΈgΒ»rd πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 330 KB

Ab initio calculations are presented for the mo?ecules ClCN and ONCI with optimization of all geometric parameters. Calculated equilibrium geometries for CICN are in good agreement with microwave data; however, the calculated N-Cl distance in ONCL is about 0.1 A shorter than obtained by electron dif