Influence of l-type ligands on the relative stability and interconversion of cis-trans-[ru(phen)2l2]n+ type complexes. A theoretical study

Autor:	Javier Concepción, Bárbara Loeb, Fernando Zuloaga, Yamil Simón-Manso
Jazyk:	angličtina
Rok vydání:	2000
Předmět:	Hydrogen Phenanthroline Ab initio chemistry.chemical_element Kinetic energy Ruthenium Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Computational chemistry Potential energy surface Materials Chemistry ZINDO Physical and Theoretical Chemistry Cis–trans isomerism
Zdroj:	POLYHEDRON Artículos CONICYT CONICYT Chile instacron:CONICYT
Popis:	Polipyridine complexes of type [Ru(N-N) 2 L 2 ] 2+ are useful for the conversion of light into usable energy for which the trans geometry would be preferable. In this paper, the effect of distortion on trans structure stability was studied theoretically. A formal separation of the contributions was carried out, and it explained why the hydrogen repulsions are an important factor. A study of the main aspects related to the cis – trans isomers and also their mutual interconversion was analyzed. Calculations were carried out at the PM3, ZINDO and ab initio level. Energy differences between trans and cis isomers after full geometry optimizations for different L-ligands show a dependence on the L-ligand Jorgensen field strength parameter f . A driving coordinate was performed in order to determine the kinetic preferences for isomer formation. The analysis showed that the entrance of the second phenanthroline is favoured for the cis geometry in regard to the trans geometry. The activation barrier is also dependent on the L-ligand strength. The thermal trans – cis interconversion seems to be very improbable adiabatically (considering only one potential energy surface).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::969e37937feda2a1a81b04a4c9b0a406 Zobrazit plný text záznamu