The Conformation and Charge Distribution in the Hydrogen Bonded Chelate Ring of Mannich Bases

Autor:	Aleksander Koll
Rok vydání:	2010
Předmět:	Quantitative Biology::Biomolecules Bond dipole moment Hydrogen Proton Hydrogen bond Low-barrier hydrogen bond chemistry.chemical_element General Chemistry Ring (chemistry) Dipole Crystallography chemistry Computational chemistry Intramolecular force Physics::Atomic Physics
Zdroj:	Bulletin des Sociétés Chimiques Belges. 92:313-328
ISSN:	0037-9646
DOI:	10.1002/bscb.19830920401
Popis:	The dipole moment of 17 Mannich bases has been measured for a broad range of the intramolecular hydrogen bond strength. The increase of the dipole moment caused by the hydrogen bond formation has been calculated and is discussed in terms of the proton transfer equilibrium. The conformation of the chelate ring was analyzed by means of the atom-atom and Lippincott-Schroeder potentials. The calculations predict a nonplanar structure for both the molecular hydrogen bonded form and the zwitterionic proton transfer form. The correlation between the chelate ring structure and the hydrogen bond strength is discussed.
Databáze:	OpenAIRE
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