International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 5

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Fluorescent dyes in the context of DNA-binding: The case of Thioflavin T

    Alessandro Biancardi, Tarita Biver and Benedetta Mennucci

    Version of Record online: 20 JAN 2017 | DOI: 10.1002/qua.25349

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    Thioflavin T is a dye characterized by a strong fluorescence light-up on binding to biosubstrates. Although this effect is known to be related to the inhibition of intramolecular torsion on excitation, the binding modes and their role in affecting photoinduced processes are by no means adequately understood. A combined molecular dynamics and quantum chemical modeling is used to study the tuning of the photophysical properties of Thioflavin T when moving from solution to DNA binding.

  2. Computational study on vapor phase coupling reaction between diiso(thio)cyanates with diamines, diols, and dithiols

    Jae Young Lee, Ahhyun Kim, Woo-Suk Oh and Bonggeun Shong

    Version of Record online: 12 JAN 2017 | DOI: 10.1002/qua.25341

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    Urea and urethane coupling reactions in the gas phase are important for the vacuum deposition of functional organic thin films. Using density functional theory, the kinetics and thermodynamics of 12 reactions between bifunctional isocyanate/isothiocyanate and amine/alcohol/thiol reactants were calculated. The activation energy was correlated with the basicity of the nucleophile reactants, while the exothermicity of the reaction depends on whether the other functionality is [BOND]NCO or [BOND]NCS.

  3. Halogen bond versus hydrogen bond: The many-body interactions approach

    Małgorzata Domagała, Aneta Lutyńska and Marcin Palusiak

    Version of Record online: 12 JAN 2017 | DOI: 10.1002/qua.25348

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    In interaction with other species, the halogen atom may play the role of electron acceptor (Lewis base) or electron donor (Lewis base), and even both types of interactions may occur in special cases. Ternary complexes in which the dual role of the halogen atom was crucial in complexation can be studied by means of ab initio calculations. These complexes are stabilized by H- and X-bonds.

  4. Highly accurate benchmark calculations of the interaction energies in the complexes C6H6···C6X6 (X = F, Cl, Br, and I)

    Weizhou Wang, Yu Zhang and Yi-Bo Wang

    Version of Record online: 28 DEC 2016 | DOI: 10.1002/qua.25345

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    Complexes of benzene and hexahalobenzenes are often employed as models for the π···π stacking interaction. The differences in interaction energy between the face-to-face eclipsed, face-to-face staggered and parallel-displaced configurations of the complexes C6H6···C6X6 (X = F, Cl, Br, and I) are less than 0.50 kcal/mol and thus must be computed with great accuracy. Computationally affordable methods such as PBE0-D3/def2-TZVPP and SCS-SAPT0/aug-cc-pVDZ are in found to yield excellent agreement with the “gold-standard” CCSD(T)/CBS values.