International Journal of Quantum Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- TDDFT modeling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-hydrogenase catalytic site
Luca Bertini, Claudio Greco, Piercarlo Fantucci and Luca De Gioia
Article first published online: 14 MAR 2014 | DOI: 10.1002/qua.24667
Earlier studies have suggested that the irradiation of [FeFe]-hydrogenase in solution with near-UV light favors the ultrafast CO photolysis process, yielding the formation of an unsaturated species that successively binds a solvent molecule. The mechanism the photolysis process is unveiled by detailed characterization of the electronic spectrum of the system and the topology of its excited states potential energy surface, using density functional theory, and time-dependent DFT.
- Dynamical properties of S(3P) + HD reaction on 13A″state and their quantum wavepacket calculation
Shoubao Gao, Wei Wei, Bin Zheng, Yuzhi Song and Qingtian Meng
Article first published online: 14 MAR 2014 | DOI: 10.1002/qua.24666
S+H2/HD/D2 reactions are fundamental models for the study of elementary chemical reaction dynamics. Time-dependent wavepacket method is employed to study the reaction probabilities and integral cross sections of S(3P)+HD. The investigation shows an important effect of the vibrational excitation of HD in integral cross sections and a significant resonance feature in the reaction probabilities versus collision energy.
- You have free access to this contentUnraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
Juan Andrés, Patricio González-Navarrete and Vicent Sixte Safont
Article first published online: 14 MAR 2014 | DOI: 10.1002/qua.24665
Quantum chemical topology provides a set of powerful tools to visualize and evaluate the bonding and reactivity patterns of molecules. Bonding Evolution Theory describes the electronic rearrangements within chemical processes. Using the isomerization of C(BH)2 carbene, and thermal cycloheptatriene-norcaradiene isomerization reactions as examples, this approach is reviewed here.
- You have free access to this contentInvariance of molecular response properties under a coordinate translation
Article first published online: 14 MAR 2014 | DOI: 10.1002/qua.24662
The magnetic dipole and the magnetic field induced by a circular loop of electronic current density ; below, the anapole moment , and the confined magnetic field induced by an electronic current density flowing on the surface of a geometrical torus. The magnetic dipole and the magnetic field associated with the circular loop are origin-independent. The magnetic dipole of the torus vanishes and the anapole moment is origin-independent.
- Thermochemistry of N-heterocyclic carbenes with 5-, 4-, 3-, and 2-membered rings
Zikri Altun, Erdi A. Bleda, Carl Trindle and Jason Wang
Article first published online: 13 MAR 2014 | DOI: 10.1002/qua.24654
The chemistry of carbene and ylidene species is a rich and surprising one. Once considered as fleeting reaction intermediate, carbenes can in fact be very stable. Using various thermochemical schemes, the relative thermodynamic stabilization of smaller ring carbenes and acyclic species can be studied, shining some light on the role of aromaticity in the stability of N-heterocyclic carbenes.