Quantum chemical study of the bond orders in the ruthenium, diruthenium and dirhodium nitrosyl complexes

Quantum-chemical study of the Fe(NO)2 fragment in the cation of mononuclear nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]Сl·H2O

“…local functionals give rise to a more stable Fe-N bond [41]. However, the values obtained for hybrid functionals are consistent with those obtained for ruthenium complexes [45]. Hence, the Fe-N bond order in the complex is evidently 1.5, and this bond is more stable than ordinary bond.…”

“…NO, NO + , NO À Similar to [45], we have first performed NBO analysis of NO, NO+, NOÀ, to check whether the selected functionals describe adequately the electronic structure of simple diatomic molecules, and to estimate the charge state of the NO ligand in the complex under study. The obtained data are shown in Table 3.…”

On the Electronic Structure ofmer,trans‐[RuCl3(1H‐indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study

“…Nonetheless, taking into account the experimental results (redox behavior, IR spectra, and XANES/EXAFS data) and the theoretical investigations (atomic charges and populations), we can assign the physical electronic structure to a closed-shell {Ru III (NO) 0 } 6 configuration. [25,29] The (nonmeasurable) formal configuration of {Ru II -(NO) + } 6 is physically better described as {Ru III (NO 0 )} 6 , which provides another example of the discrepancy between formal and physical oxidation states in metal complexes. [23,28,34] …”

“…However, this notation leaves the actual physical and formal oxidation state [23] of the metal center and nitrosyl ligand unclear, and therefore it remains a subject of notable interest. [24][25][26][27][28][29][30][31][32][33][34][35][36][37] This study is an attempt to describe such a {Ru(NO)} 6 -containing system in more detail.…”

Synthesis of Novel Ether Thionocarbamates and Study on Their Flotation Performance for Chalcopyrite

“…The bond order is the number of chemical bonds between a pair of atoms, which gives an indication of the stability and strength of a bond. Because the bond order is not a quantum-mechanical observable and this term is not semantically precise, there are many different quantum-chemical definitions of this descriptor among which the Wiberg bond index is useful and extensively used in bond order analysis and is provided by the Gaussian package [36][37][38].…”