Journal article
Computational studies on acyclic amidyl radicals: Π and Σ states and conformations
Abstract
Restricted open and unrestricted Becke3LYP/6-31+G(d) calculations on Π and Σ states as well as equilibrium geometries of the formamidyl radical (1) and four of its dialkyl substituted derivatives 2–5 have been carried out. While all radicals studied are significantly twisted about the RN–C(O) bond and show a Π-type total spin density, the calculations confirm the special status of N-tert-butyl acetamidyl (4) that was found with EPR …
Authors
Muchall HM; Werstiuk NH; Lessard J
Journal
Computational and Theoretical Chemistry, Vol. 469, No. 1-3, pp. 135–142
Publisher
Elsevier
Publication Date
September 1999
DOI
10.1016/s0166-1280(98)00574-0
ISSN
2210-271X