DINITROGEN ACTIVATION BY DIRUTHENIUM COFACIAL DIPORPHYRIN COMPLEX. DFT STUDY
Journal Title: Analele Universitatii din Bucuresti. Chimie - Year 2009, Vol 18, Issue 2
Abstract
Density functional theory and ab initio calculations are used to study the activation of dinitrogen by diruthenium cofacial diporphyrin complex [Ru2DPB(Im)2] (DPB= diporphyrinato-biphenylene tetraanion and Im= imidazole). The calculated equilibrium geometry of the formed complex [(-N2)Ru2DPB(Im)2] was found to involve the flaring out of the diporphyrin’s rings with a nearly linear dinitrogen bridge. The subsequent detailed analysis of the molecular orbitals (MOs) of this complex allows one to conclude that the dinitrogen activation is realized due to both the donation from the dinitrogen occupied bonding -MO to unoccupied d-AOs of the Ru atoms and the two-orbital back donation from two occupied MOs of the complex [Ru2DPB(Im)2] to the two splitting components of the unoccupied antibonding *-MO of N2.
Authors and Affiliations
Natalya Gorinchoy, Iolanta Balan, I. Ogurtsov
Keywords
Related Articles
- EP ID EP144676
- DOI -
- Views 65
- Downloads 0
QUANTITATIVE DETERMINATION OF ANTIOXIDANT POTENTIAL OF ARTEMISIA PERSICA
An experimental protocol was designed to investigate the total flavonoids, phenolics and antioxidant potential of methanol extract of Artemisia persica. For initial screening of antioxidant activity DPPH on TLC was emplo...
FTIR AND MOLECULAR MODELING STUDY OF THE INTERACTION BETWEEN b-CYCLODEXTRIN AND POLYCHLOROBIPHENYLS
The production of polychlorobiphenyls (PCB’s) is forbidden but they are found frequently in different environmental compartment due to their high stability. In this paper the interaction between β-cyclodextrin (β-CD), a...
SYNTHESIS, LIQUID CRYSTALLINE PROPERTIES AND THERMAL STABILITY OF 4-(4-ALKYLOXYPHENYLAZO) BENZOIC ACIDS
The paper details the synthesis, liquid crystalline properties and thermal stabilities of some mesogenic groups with the general formula HOOC-C6H4-N=N-C6H4-OCnH2n+1, n = 6 ÷ 10, 18. Their mesomorphic properties were inve...
ON THE CURENT DENSITY AND OVERTENSION SIGNS IV. THE CASE OF THE TRANSFER OF TWO IONS OF THE SAME CHARGE ACROSS THE ITIES IN OPEN CIRCUIT CONDITION
For a spontaneous electrode reaction the entropy production and the current density across the electrodic interface and the overtension under which the electrode reaction occurs are intimately linked. From this relations...
HIGH PERFORMANCE LIQUID CHROMATOGRAPHY CHIRAL SEPARATION OF D,L-PHENYLALANINE AND D,L-TRYPTOPHAN WITH QUATERNARY MOBILE PHASE MIXTURE BY COPPER MIXED CHELATE COMPLEXATION
A simple and rapid HPLC enatioseparation of D,L-phenylalanine (Phe) and D,L tryptophan (DL-Trp) was developed. The resolution of enantiomers couples was based in the formation of mixed chelating complexes between copper...