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Computed 13C NMR chemical shifts via empirically scaled GIAO shieldings and molecular mechanics...
- Source :
-
Journal of the American Chemical Society . 10/08/97, Vol. 119 Issue 40, p9483. 12p. 2 Diagrams, 9 Charts, 3 Graphs. - Publication Year :
- 1997
-
Abstract
- Analyzes chemical shifts through scaled gauge including atomic orbitals (GIAO) and molecular mechanics geometries. Effects of electron correlation contributions; Scaling of GIAO absolute isotropic shieldings; Usefulness of molecular mechanics calculations.
- Subjects :
- *ATOMIC orbitals
Subjects
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 119
- Issue :
- 40
- Database :
- Academic Search Index
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 9712074843
- Full Text :
- https://doi.org/10.1021/ja970112z