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RISDFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II)
understanding of the structural information of bis(4-amino-3-penten-2-onato)nickel(II), Ni (APO)2, by means of density functional theory (DFT) studies and NBO analysis. The calculated geometrical parameters were compared with those observed experimentally...
A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin
In this paper we reported DFT and ONIOM2 calculations of the inclusion complexes formed between the beta-CD and H2O2. The results showed that A model is more favored than B, because
activation energy for encapsulation ...
QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate
contributions. Hydrogen bond interactions were analyzed by the
quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. For
QTAIM studies, wave functions which were generated by DFT method have been applied to be...
Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters
confirmed by AIM and NBO analysis....
Density of States and Natural Bond Orbital Analysis on the NO Degradationon the Tungsten OxideSurface
NBO analysis shows that the electronic charges of W and nearest O varied from +1.5 and
-0.6 to +0.8 and -0.4 at the transition state of the reaction. These findings confirmed that
the due to adsorption the electron transfer...
A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
In this work, density functional theory (DFT) study on the electronic structures and binding energies of deferasirox coordinated to Al3+, Fe3+ and Ga3+ metal ions was carried out, using the CAM-B3LYP/6-31G level of the ...