Journal of Computational Chemistry
© Wiley Periodicals, Inc.
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.589
ISI Journal Citation Reports © Ranking: 2014: 36/157 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2
Lucas Modesto-Costa, Elmar Uhl and Itamar Borges Jr
Article first published online: 10 OCT 2015 | DOI: 10.1002/jcc.24208
Nitromethane molecule solvated in water shifts the electronic absorption bands. Different models to describe the solvent effect were employed to study this effect: PCM and COSMO continuum models and the atomistic S-QM/MM approach. The latter included explicit solvent water molecules ranging from two to 24 − the complete first solvation shell, and allowed the investigation of hydrogen bonds. CASPT2, SAC-CI, CIS(D), TDDFT/B3LYP and ADC(2) methods were used for computing the electronic spectrum.
- Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study
Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk and Stephan Irle
Article first published online: 10 OCT 2015 | DOI: 10.1002/jcc.24214
A combination of quantum mechanics and statistical mechanics, called reference interaction site model self-consistent field spatial electron density distribution, is used to investigate the transformation reaction of glucose to 5-hydroxymethylfurfural in aqueous and ionic liquids (ILs). The cyclic mechanism is more favorable in the aqueous solutions. Conversely, open chain mechanism is preferable in ILs.
- Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An Ab initioQM/MM molecular dynamics study
Wenjing Gong, Ruibo Wu and Yingkai Zhang
Article first published online: 9 OCT 2015 | DOI: 10.1002/jcc.24203
Zinc-dependent histone deacetylases (HDACs) are very attractive drug targets. In this article, ab initio QM/MM molecular dynamics simulations have employed to characterize how thiol and hydroxamate are bound to the zinc active site of HDACs. Our results emphasized the importance of the linker design to achieve more specific binding towards class IIa HDACs.
- Schleyer hyperconjugative aromaticity and Diels–Alder reactivity of 5-substituted cyclopentadienes
Brian J. Levandowski, Lufeng Zou and K. N. Houk
Article first published online: 7 OCT 2015 | DOI: 10.1002/jcc.24191
Quantum chemical calculations are used to investigate the effect of substituents at the 5-position of cyclopentadiene on the stabilities and the activation energies (Ea) for the Diels–Alder reactions. Acceptors induce antiaromatic character by Schleyer's negative hyperconjugative aromaticity; donors have the opposite effect. The interaction energies (red) are nearly constant, and the differences in Ea arise mainly through changes in the distortion energies of the diene (blue) and dienophile (green). (Values reported in kcal/mol)
- Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table
Joshua R. Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma and F. Matthias Bickelhaupt
Article first published online: 7 OCT 2015 | DOI: 10.1002/jcc.24197
It is shown through TDDFT explorations that naphthalenediimide's (NDI's) strong S0–S1 transition offers excellent opportunities for tuning its absorption frequency through substituents. Kohn–Sham MO analyses reveal that the S0–S1 gap can be reduced by pushing the overall HOMO up in energy using a more electropositive substituent. The S0–S1 transition can be pushed beyond the “700 nm barrier” which is crucial for developing antenna molecules absorbing near-infrared photons in the solar spectrum.