International Journal of Quantum Chemistry
Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion
Carlos M. Silva, Poliana L. Silva and Josefredo R. Pliego
Article first published online: 9 DEC 2013 | DOI: 10.1002/qua.24594
Dimethyl sulfide plays an important role in the chemistry of biologically active molecules and the atmosphere, for example, the formation of acid rain and oxidative desulfurization. Theoretical calculations predict the pH dependent kinetics of dimethyl sulfide oxidation by H2O2. In acid medium, the H2O2 species is not protonated. Rather, there is formation of highly reactive H3O+(H2O2)(H2O)2 clusters, yielding a faster kinetics at low pH.
- Electronic properties of the low-lying spin states of dimethylnitrosamine coordinated to Fe(III) heme models: An ab initio study
Ezequiel F. V. Leitão, Elizete Ventura, Otávio L. de Santana and Silmar A. do Monte
Article first published online: 9 DEC 2013 | DOI: 10.1002/qua.24595
The unusual O-coordination mode of nitrosamines to Fe(III) heme models can be clarified through ab initio calculation, with special care to minimize spin contaminations among the competing spin-states. The implications of such spin contaminations at the UHF and UMP2 levels can be evaluated for subsequent geometry optimizations to be performed in the smaller cation.
- Theoretical investigations on C2H4Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory
Saba Niaz, Taniya Manzoor, Nasarul Islam and Altaf Hussain Pandith
Article first published online: 4 DEC 2013 | DOI: 10.1002/qua.24587
Recent studies have reported that Niobium can accept and return reversibly a large volume of hydrogen, even at room temperature. The C2H4Nb complex is evaluated as a potential hydrogen storage system by first-principles calculations, showing a maximum 18.92 wt% H2 storage capacity and 0.52 eV/H2 average binding energy. The calculations also suggest that the stability of this complex increases with the number of adsorbed H2 molecules.
- Electronic and magnetic properties of iron adsorption on graphene with double hexagonal geometry
Sufyan Naji, Adil Belhaj, Hicham Labrim, Mohamed Bhihi, Abdelilah Benyoussef and Abdallah El Kenz
Article first published online: 3 DEC 2013 | DOI: 10.1002/qua.24592
The interaction between an iron adatom and graphene is relevant for the development of spintronics devices. The corresponding material shows ferromagnetic behavior with strong spin polarization, instead of the gapless-semiconductor nonmagnetic features characteristic of pure graphene. The mechanism responsible for such a behavior is investigated by mean of first-principles calculations. Using the molecular field approximation, the Curie temperature of the iron-graphene material has been estimated around 367 K.
- A comparative DFT study on the mechanism of olefin epoxidation catalyzed by substituted binuclear peroxotungstates ([SeO4WO(O2)2MO(O2)2]n− (M = TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII))
Bo Zhu, Zhong Ling Lang, Li Kai Yan, Muhammad Ramzan Saeed Ashraf Janjua and Zhong Min Su
Article first published online: 3 DEC 2013 | DOI: 10.1002/qua.24591
Olefins epoxidation is a key reaction in organic synthesis. Peroxo-metallocomplexes are recognized to yield high catalytic activity for this reaction. DFT calculations provide a unique insight into the reaction mechanism on metal-based catalysts, and in particular, on the role of the transition metal in controlling the Lewis acidity and oxygen transfer reactivity of the peroxo-complexes.