Ruthenium nitrosyl complexes containing pyridine-functionalized carbenes – A theoretical insight
作者： Giovanni F Caramori , Alexandre O Ortolan , Renato LT Parreira , Eder H da Silva , None
DOI: 10.1016/J.JORGANCHEM.2015.08.018
关键词:
摘要: Abstract The Ru–NO bonding situation in a set of ruthenium(II) nitrosyl complexes containing pyridine-functionalized carbenes as bidentate ligands is presented. Cheng's complex [(L)Ru(NO)Cl3], where L = 3-tert-butyl-1-(2-pyridyl)imidazol-2-ylidene, 1a, was used model structure and the effect different families carbene on bond strength explored, including imidazolylidenes, triazolylidenes, oxazolylidenes, thiazolylidenes, P-heterocyclic carbenes, imidazolidinone, triazolidinone, among others. results reveal that NO+ group binds more strongly to Ru(II), than carbon or pyridine nitrogen atoms. EDA-NOCV show nature has direct influence lability Ru–NO, since it changes electronic environment around metallic centre. point out Ru−NO+ interactions (1a–16b) presents very preponderant covalent character (circa 70%), while electrostatic covers circa 30% total interaction energy. energy decomposition still reveals bonds are strengthen 1a–16a, 1b–16c. weakest observed for (PHCs), specially coordinated trans metal→ ligand π-back-donation intense towards PHC NO+.
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