Journal of Computational Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.835
ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Cooperativity and cluster growth patterns in acetonitrile: A DFT study
Karunakaran Remya and Cherumuttathu H. Suresh
Article first published online: 9 MAR 2014 | DOI: 10.1002/jcc.23575
Among several growth patterns of the acetonitrile cluster, the “stacked” pattern shows the highest interaction energy through the maximum cooperativity in CH···N and dipolar interactions. The results are further corroborated by the theory of atoms in molecules, the analysis of molecular electrostatic potential, and vibrational frequency analyses. A stacked hexadecamer pattern is significantly more stable than the two known crystal patterns of acetonitrile.
- Electronegativity estimator built on QTAIM-based domains of the bond electron density
David Ferro-Costas, Ignacio Pérez-Juste and Ricardo A. Mosquera
Article first published online: 9 MAR 2014 | DOI: 10.1002/jcc.23574
Entities related to bonds, such as natural localized molecular orbitals, are susceptible to being partitioned into atomic contributions. This partition, which can be carried out by using the quantum theory of atoms in molecules basin limits, provides a procedure for analyzing how the bond electron density is distributed between the corresponding bonded atoms. Magnitudes arising from such an analysis can be related to the electronegativity difference between the atoms of the bond.
- Metalophilic interaction in gold halide: Quantum chemical study of AuX (X = Fat)
Article first published online: 4 MAR 2014 | DOI: 10.1002/jcc.23577
A theoretical investigation of the metalophilic interaction in AuX (X = FAt) series at the CCSD(T) theoretical level with extended basis sets reveals their structures and stabilities. Insights into the nature of the gold–halide metalophilic interaction are obtained. natural bond orbital and topological analyses of the Laplacian, electron density deformation, integrated charge transfer, electron localization function, bond critical point properties, and reduced density gradient are performed to explore the nature of the gold–halogen atom interaction.
- How much tetraradical character is present in the Si6Ge9 cluster?
Article first published online: 4 MAR 2014 | DOI: 10.1002/jcc.23580
This article explores the tetraradical character of the Si6Ge9 cluster in a stable spirobis(pentagerma[1.1.1]propellane) derivative by means of electronic structure calculations of the ground and low-lying states.
- Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM-MO diagram
Dong-Xia Zhao and Zhong-Zhi Yang
Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23570
A diagram of one-electron potential inserted the molecular orbital energy levels with atomic orbital components (PAEM-MO diagram) is proposed. The PAEM-MO diagram is able to show clear distinctions of chemical bonding from nonbonded and/or van der Waals interactions. The existence of chemical bonding between two atoms in a molecule or a complex needs to satisfy two conditions: a critical point of PAEM exists; and the major valence-shell bonding MO is higher in energy than the PAEM barrier.