An extended 蟺-system and enhanced electronic delocalization on symmetric [Ru3O(CH3COO)6(L)3]n complexes combined with azanaphthalene ligands was written by Possato, Bruna;Deflon, Victor M.;Naal, Zeki;Formiga, Andre L. B.;Nikolaou, Sofia. And the article was included in Dalton Transactions in 2017.Computed Properties of C9H6N2O2 This article mentions the following:
The authors report on the study of sym. trinuclear Ru complexes combined with azanaphthalene ligands: [Ru3O(CH3COO)6(L)3]PF6 where L = (1) quinazoline (qui), (2) 5-nitroisoquinoline (5-nitroiq), (3) 5-bromoisoquinoline (5-briq), (4) isoquinoline (iq), (5) 5-aminoisoquinoline (5-amiq), and (6) 5,6,7,8-tetrahydroisoquinoline (thiq). The crystal structure of complex 1, [Ru3O(CH3COO)6(qui)3]PF6, was determined by x-ray diffraction anal., showing a high degree of coplanarity between the [Ru3O] plane and the azanaphthalene ligands. Spectroscopic (UV-visible, NMR and IR) and electrochem. (cyclic voltammetry and spectroelectrochem.) data showed correlation with the pKa values of the azanaphthalene ligands and this dependence was rationalized in terms of the MO of the [Ru3O] unit and the structure of the ligands. By analyzing the spectroscopic and electrochem. correlations, the ability of the azanaphthalene ligands to extend the electronic 蟺-system of the [Ru3O] unit to the periphery of the compounds was demonstrated. This electronic effect accounts for the planarity of the structure of 1. It was also shown through mol. modeling results that, to explain the spectroscopic and electrochem. behavior of these species, it is not possible to neglect the electronic mixing between the metallic and the acetate orbitals. This work also revealed that electronic coupling is more pronounced in the azanaphthalene complex series than in pyridinic analogs and it is this coupling that determines the spectroscopic and electrochem. behavior of the new species. In the experiment, the researchers used many compounds, for example, 5-Nitroisoquinoline (cas: 607-32-9Computed Properties of C9H6N2O2).
5-Nitroisoquinoline (cas: 607-32-9) belongs to isoquinoline derivatives. Isoquinoline is a structural isomer of quinoline, which have antiseptic, antipyretic and anti-cyclic properties, and can be used as antimalarial drugs and for the preparation of other antimalarial medicine. Most traditional methods of generating isoquinoline do so via oxidative aromatization of dihydro- or tetrahydro-isoquinolines, usually offering some environmental or economic advantage.Computed Properties of C9H6N2O2
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem