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Theory of Carbon NMR Chemical Shifts in Conjugated Molecules

✍ Scribed by Karplus, M.; Pople, J. A.

Book ID
118135851
Publisher
American Institute of Physics
Year
1963
Tongue
English
Weight
578 KB
Volume
38
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Molecular orbital theory of carbon NMR c
Molecular orbital theory of carbon NMR chemical shifts
✍ R. Ditchfield; D.P. Miller; J.A. Pople πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 253 KB

Carbon NMFI chemical shifta are calculated for a group of polyatomic molecules using ab initio moIecular orbital theory with a basis of contracted gauesian functions. The results are overall ia good agreement with experimental values.

Reliable NMR chemical shifts for molecul
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
✍ Caterina Benzi; Orlando Crescenzi; Michele Pavone; Vincenzo Barone πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 257 KB

The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low-polarity solvents to carbonyl and amidic models in aqueous solution and t