Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systems

Autor:	B. D. Hudson, Raymond J. Abraham
Rok vydání:	1984
Předmět:	Range (particle radiation) Charge (physics) General Chemistry Conjugated system Resonance (chemistry) Computational Mathematics chemistry.chemical_compound Dipole chemistry Group (periodic table) Computational chemistry Amide Atomic charge Physics::Chemical Physics
Zdroj:	Journal of Computational Chemistry. 5:562-570
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.540050609
Popis:	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 moments of these compounds and their substituted derivatives is found. The atomic charges so obtained are compared with those of other semiempirical and quantum-mechanical calculations for the amide group. The charges so obtained fall within the range of values obtained by these other schemes, supporting the general validity of this approach.
Databáze:	OpenAIRE
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