The semi-empirical bond polarization theory is applied to the calchemical calculations on the IGLO (3), GIAO (4), or culation of 13 C chemical-shift tensors. This method allows prediction LORG (5) level must be performed if chemical-shift tensors of shift tensors with deviations from experiment comp
Empirical Comparisons of Models for Chemical-Shift Calculation in Proteins
β Scribed by M.P. Williamson; T. Asakura
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 747 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1064-1866
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the 15N NMR chemical shifts tensors. The DFT approach with the BLYP gradient corrected exchange correlation functional has been used because it