The nature of the metal–nitric oxide bond in the [M(CN)5(NO)]q (M=Cr, Mn, Fe, Ru, Os, and Co) and trans-[Ru(NH3)4L(NO)]q (L=pyrazine, pyridine, N2, H2O, Cl−, CN−, ) complexes: A bond-energy decomposition analysis

Autor:	Olga Lyubimova, Olga V. Sizova, Gernot Frenking, Christoph Loschen
Rok vydání:	2008
Předmět:	Pyrazine Inorganic chemistry Condensed Matter Physics Biochemistry Metal chemistry.chemical_compound Crystallography chemistry Atomic orbital Unpaired electron Covalent bond visual_art Pyridine visual_art.visual_art_medium Density functional theory Physical and Theoretical Chemistry Bond energy
Zdroj:	Journal of Molecular Structure: THEOCHEM. 865:28-35
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2008.06.014
Popis:	A bond-energy decomposition analysis (EDA) has been carried out to investigate the nature of the M NO bonding in the pentacyanonitrosyl [Cr(CN)5(NO)]4−, [Mn(CN)5(NO)]3−, [M(CN)5(NO)]2− (M = Fe, Ru, Os), [Co(CN)5(NO)]3− complexes and in the trans-nitrosyltetraammineruthenium [Ru(NH3)4L(NO)]q (L = pyrazine, pyridine, N2, H2O (q = 3); and L = Cl−, CN−, NO 2 - (q = 2)) complexes. For the pentacyanonitrosyl complexes of Fe, Ru, and Os three fragmentation models have been considered: {M(CN)5}3−⋯{NO}+, {M(CN)5}2−⋯{NO}0, and {M(CN)5}−⋯{NO}−. The results of the EDA show that the linear M NO bonds are predominantly covalent with a significant (∼70%) contribution of π orbital interaction between unpaired electrons on the dπ and π∗(NO0) orbitals. EDA results point to the correlation between M NO and M L binding interactions in the trans-[Ru(NH3)4L(NO)]q complexes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9cc7753431b24d8fdad1868514f81e68 https://doi.org/10.1016/j.theochem.2008.06.014 Zobrazit plný text záznamu Full Text from ScienceDirect