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Ab initio IGLO study of the .phi.- and .chi.-angle dependence of the carbon-13 chemical shifts in the model peptide N-acetyl-N'-methylglycinamide

โœ Scribed by Jiao, Ding; Barfield, Michael; Hruby, Victor J.


Book ID
121438190
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
681 KB
Volume
115
Category
Article
ISSN
0002-7863

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Ab initio IGLO studies of the conformati
โœ Michael Barfield ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 411 KB ๐Ÿ‘ 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