Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituted hepta-1,6-dienes

dAntuono  P; Fritsch  A; Ducasse  LCastet  FJames  PLandais  Y

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Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituted hepta-1,6-dienes

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Free radical-mediated 5-exo-trig cyclizations of hepta-1,6-dienes incorporating allylsilane, alkyl and alkoxy analogues are modeled using correlated ab initio calculations. The structural, electronic and thermochemical properties of reactants, products and transition species involved in the key step of the radical cyclization process are analyzed and compared with those predicted by the Beckwith-Houk transition models. The product ratios are calculated from the Gibbs energy differences between the possible transition structures following the Curtin-Hammet principle and compared to experimental values.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第10期|3714-3722|共9页
作者
dAntuono P; Fritsch A; Ducasse LCastet FJames PLandais Y;
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作者单位

Univ Bordeaux 1, CNRS, UMR 5803, Lab Physicochim Mol, F-33405 Talence, France;

Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium;

Univ Bordeaux 1, CNRS, UMR 5800, Chim Organ & Organomet Lab, F-33405 Talence, France;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
SUBSTITUTED ETHYL RADICALS; DENSITY-FUNCTIONAL THEORY; ELECTRON-SPIN RESONANCE; BETA-(PHOSPHATOXY)ALKYL RADICALS; ORGANIC-SYNTHESIS; ACYCLIC RADICALS; ALKYL RADICALS; RATE CONSTANTS; SILICON; CONFORMATION;

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Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituted hepta-1,6-dienes

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