Calculating atomic charges in molecules and crystals by a new electronegativity equalization method
โ Scribed by Stepan S. Batsanov
- Book ID
- 113806117
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 190 KB
- Volume
- 1006
- Category
- Article
- ISSN
- 0022-2860
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
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