The gauche-trans transformation of monoethanolamine in gas phase

Autor:	Yu. V. Novakovskaya, M. N. Rodnikova
Rok vydání:	2014
Předmět:	chemistry.chemical_classification Chemistry Hydrogen bond Stereochemistry Ligand Materials Science (miscellaneous) Cleavage (embryo) Coordination complex Inorganic Chemistry Crystallography Intramolecular force Molecule Physical and Theoretical Chemistry Conformational isomerism Cis–trans isomerism
Zdroj:	Russian Journal of Inorganic Chemistry. 59:1290-1297
ISSN:	1531-8613 0036-0236
Popis:	Monoethanolamine is a model molecule for biological systems and widespread ligand in coordination chemistry; it has a large number of isomers, of which gauche and trans are the most stable in gas and crystalline phases, respectively. The work is devoted to non-empirical study of conformational transformations of different gauche and trans isomers of individual monoethanolamine molecule. These transformations was shown to be determined by the features of formation and cleavage of intramolecular hydrogen bonds O-H⋯N and N-H⋯O and the internal rotation of substituted methyl groups. Assessments were obtained for the free energies of conformers and activation energies of their mutual transformations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::56f26e9293ad436af0c2a8deef4068d9 https://doi.org/10.1134/s0036023614110175 Zobrazit plný text záznamu Full text from SpringerLink