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
- 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.
- Quantitative investigation of bonding characteristics in ternary Zintl anions. Charge and energy analysis of [Sn2E152(ZnPh)]− (E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3−
Marc Raupach, Stefanie Dehnen and Ralf Tonner
Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23560
Density functional theory based analysis of the chemical bonding in ternary Sn/(Sb,Bi)/Zn Zintl anions outlines the importance of π-bonding contributions, polarized σ-bonding and significant electrostatic effects. This leads to a quantitative description of the metal–ligand interaction in this interesting compound class and has implications on ligand design for the stabilization of Zintl cages.
- Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand–receptor interactions
Anita Plazinska, Wojciech Plazinski and Krzysztof Jozwiak
Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23563
A molecular dynamics-based computational approach is proposed to predict ligand–protein binding affinities dependent on the ligand stereochemistry. All possible stereoconfigurations are expressed in terms of one set of force-field parameters, allowing for calculations of all relative free energies by a single simulation. The method can be used for studying diverse, stereoconfiguration-dependent phenomena by means of various computational techniques of enhanced sampling.