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Computational studies on acyclic amidyl radicals: Π and Σ states and conformations

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
469
Identifiers
DOI: 10.1016/s0166-1280(98)00574-0
Keywords
  • Amidyl Radicals
  • Π And Σ States
  • Conformation
  • Becke3Lyp
Disciplines
  • Mathematics

Abstract

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 spectroscopy. Each of the torsional double-minimum potentials of N-methyl and N-isopropyl radicals 2, 3, and 5 shows a low barrier to interconversion for two equivalent conformers whereas 4 is situated in a steeper well with a larger twist angle which explains reported EPR 13C hyperfine splittings.

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