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Vibronic effects on the hyperfine splitting constants of pyridinyl radicals

✍ Scribed by Maurizio Guerra; Fernando Bernardi; Gian Franco Pedulli

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
371 KB
Volume
48
Category
Article
ISSN
0009-2614

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✦ Synopsis

TheaN and a;H hyperfine splitting constants of pyridinyl are poorly reproduced by INDO molecular orbital calculations if assuming a planar geometry for the radical. A much better agreement with experiment has been found by evaluating: these constants from vibronic ~avef~n~tions even though at a ~mjquantitatjve level. The effects of substituents and or'solvcnl polarity on the hyperfine splittings of pyridinyls are also discussed.

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