Ab initio IGLO studies of the conformati
โ
Michael Barfield
๐
Article
๐
1998
๐
John Wiley and Sons
๐
English
โ 411 KB
๐ 2 views
Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C