Empirical force field calculations VI: Exploration of reaction paths for the interconversion of conformers. Application to the interconversion of the cyclohexane conformers

Autor:	B. van de Graaf, A. van Veen, Jan M. A. Baas
Rok vydání:	2010
Předmět:	Quantitative Biology::Biomolecules chemistry.chemical_compound Ring flip Cyclohexane chemistry Computational chemistry Internal rotation Torsion (mechanics) Single bond Thermodynamics General Chemistry Conformational isomerism Force field (chemistry)
Zdroj:	Recueil des Travaux Chimiques des Pays-Bas. 99:175-178
ISSN:	0165-0513
DOI:	10.1002/recl.19800990507
Popis:	A method is described for the calculation of reaction paths for the interconversion of conformers by forcing the internal rotation around one or more single bonds. The implementation of the method in a general computer program for molecular mechanics is discussed. It is shown that forcing the average of two or three torsion angles has distinct advantages. Results of calculations on the interconversion of the cyclohexane conformers are presented as an example.
Databáze:	OpenAIRE
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