Conformational analysis of coordination compounds. V. Six-membered diamine chelate rings

Autor:	J. R. Gollogly, C. J. Hawkins
Rok vydání:	1972
Předmět:	chemistry.chemical_classification Tris Cyclohexane conformation Solid-state Ring (chemistry) Coordination complex Inorganic Chemistry Crystallography chemistry.chemical_compound chemistry Octahedron Diamine Chelation Physical and Theoretical Chemistry
Zdroj:	Inorganic Chemistry. 11:156-161
ISSN:	1520-510X 0020-1669
DOI:	10.1021/ic50107a034
Popis:	The conformational preferences for the chelate ring formed by 1,3-diaminopropane in its octahedral mono, bis, and tris complexes have been studied by a priori calculations of conformational energies. The chair conformation was found to be the most stable for each of the compounds studied. The minimum energy geometries were found to agree well with the solid state structures determined by X-ray crystallography. The lowest energy pathway for converting one chair conformation into the other possible chair conformation was similarly studied, and the barrier of activation was calculated to be of the order of 7 kcal mol-1.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f964cfd1a826156ac3f5c83a2d293315 https://doi.org/10.1021/ic50107a034 Zobrazit plný text záznamu