A previously published scheme of estimating atomic charges in haloalkanes is extended to include olefines, alcohols amines, acids, ethers, and amides. In the conjugated systems the effects of mesomeric transfer of charge are explicitly included. Generally good agreement with the observed dipole mome
Charge calculations in molecular mechanics IV: A general method for conjugated systems
โ Scribed by Raymond J. Abraham; Paul E. Smith
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 834 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0192-8651
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