Steric effects on atropisomerism in tetraarylporphyrins

…, AJ Forster, MM Harding, S Sternhell

Index: Crossley, Maxwell J.; Field, Leslie D.; Forster, Adrienne J.; Harding, Margaret M.; Sternhell, Sever Journal of the American Chemical Society, 1987 , vol. 109, # 2 p. 341 - 348

Full Text: HTML

Citation Number: 86

Abstract

Our SCF inversion barrier for PF, for vertex inversion through the D3h transition state is in reasonable agreement with the value found by Marynickzsa of 121.5 kcal/mol considering the differ- ences in geometries and basis sets. For AsF,, our SCF calculation is with a much larger basis set and with much better geometries. Marynick's value2' of 11 1.9 kcal/mol is 15.6 kcal/mol higher in energy than our value showing the necessity of a good basis set and a good set of geometries in ...