Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systems
作者： Raymond J. Abraham , Brian Hudson
关键词:
摘要: 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 effects mesomeric transfer charge are explicitly included. Generally good agreement with observed dipole moments these compounds their substituted derivatives found. The so obtained compared those other semiempirical quantum-mechanical calculations for amide group. fall within range values by schemes, supporting general validity this approach.
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