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A simple method for calculating atomic charge in molecules

โœ Scribed by Mullay, John.

Book ID
120938414
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
785 KB
Volume
108
Category
Article
ISSN
0002-7863

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๐Ÿ“œ SIMILAR VOLUMES

A simple method for calculating reliable
A simple method for calculating reliable atomic charges in large molecules
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 689 KB

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

A method for calculating atomic charges
A method for calculating atomic charges in large molecules
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 599 KB

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

A simple method for calculating atomic c
A simple method for calculating atomic charges in charged molecular systems of biochemical interest
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 722 KB

A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon

A new model for calculating atomic charg
A new model for calculating atomic charges in molecules
โœ Johann Gasteiger; Mario Marsili ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ French โš– 218 KB

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