Calculation of Atomic Charges in Large Molecules
โ Scribed by S. SHANKAR; W. J. MORTIER; S. K. GHOSH
- Book ID
- 118723388
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 101 KB
- Volume
- 482
- Category
- Article
- ISSN
- 0890-6564
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res
Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of ef
Although the qualitative concept of partial charges of atoms in molecules is widely accepted and used among chemists, the assignment of quantitative values is met with difficulties. Experimental methods give only indirect access to atomic charges and different interpretations might result in varying