International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 24

15 December 2013

Volume 113, Issue 24

Pages i–iv, 2569–2639

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Letters to the Editor
    1. You have free access to this content
      Cover Image, Volume 113, Issue 24 (pages i–ii)

      Version of Record online: 9 NOV 2013 | DOI: 10.1002/qua.24570

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      Nanostructured TiO2 is an important material for photoelectrochemical and photocatalytic applications that include dye-sensitized solar cells and water splitting. First principles calculations, using DFT and time-dependent-DFT methods, are carried out by Marta Gałyńska and Petter Persson on page 2611 on a series of stoichiometric model nanoparticle clusters with sizes up to (TiO2)125, and comprising models for all three low-energy forms of titanium dioxide: anatase, rutile, and brookite. Detailed computational information about the size-dependence of cluster stabilities as well as structural and electronic properties provides evidence of emerging bulk properties and polymorphism in the investigated size-regime.

    2. You have free access to this content
      Inside Cover, Volume 113, Issue 24 (pages iii–iv)

      Version of Record online: 9 NOV 2013 | DOI: 10.1002/qua.24571

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      The p-π conjugated nature of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins is clarified by DFT studies by Dongdong Qi and Jianzhuang Jiang on page 2605. The conjugated model changes from the uniform benzene-type form to the butadiene-type with a strong–weak alternating π bonding nature, due to the interaction between the peripheral carbonyl or thionyl substituents and the tetra(naphthalene)porphyrin skeleton. Because of the p-π conjugation, the unidirectional photon-induced current in this kind of molecular skeleton (with a highest efficiency of about 90% in the range of 300–800 nm) renders these compounds ideal dyes with potential application in panchromatic dye-sensitized solar cell materials.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Letters to the Editor
    1. Complex-scaling calculations for resonance states of he with screened coulomb potentials (pages 2569–2579)

      Li Guang Jiao and Yew Kam Ho

      Version of Record online: 1 JUL 2013 | DOI: 10.1002/qua.24504

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      The shielding effects of the screened Coulomb potentials on the atomic spectra properties are important in many fields of physics and chemistry. This work carries out a detailed investigation of the singlet S-, P-, and D-wave doubly excited resonance states of helium atoms in various screening environments. The Taylor expansion, together with a linear approximation, is used to simplify the calculations of the two-electron Coulomb interactions.

    2. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations (pages 2580–2588)

      Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak

      Version of Record online: 4 JUL 2013 | DOI: 10.1002/qua.24509

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      The chemical reactivity of diamagnetic molecules is largely determined by the properties of their triplet excited states rather than their closed-shell ground singlet state. As an example of this type of “spin-catalysis,” the self-recombination reaction of the triplet state 4-aminophenyl cations leads to the formation of the benzidine dication. The corresponding transition state is “reactant-like” and located at the Cipso[BOND]Cipso interatomic distance of 4.0 Å.

    3. Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F (pages 2589–2599)

      Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Cristina Iuga and Jesús S. Dehesa

      Version of Record online: 17 JUL 2013 | DOI: 10.1002/qua.24510

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      Information-theoretical concepts, such as localization, order, and uniformity, offer a unique advantage as a complementary reactivity theory to provide a full description of chemical reactions, revealing chemical aspects of reactions that are not present in the energy-based interpretative approach. These kinds of analyses reveal the concomitant physical processes involved in the reaction: charge transferring, bond breaking, electrostatic equalization, bond forming, and electrostatic repulsion.

    4. Base pairing patterns of DNA base lesion spiroiminodihydantoin: A DFT study (pages 2600–2604)

      Pradeep Kumar Shukla and P.C. Mishra

      Version of Record online: 10 JUL 2013 | DOI: 10.1002/qua.24512

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      DNA in living organisms is attacked by reactive oxygen and nitrogen oxide species, free radicals, alkylating agents, and so forth, produced endogenously and exogenously, leading to diseases like cancer. Spiroiminodihydantoin (Sp) is formed due to the oxidation of guanine and 8-oxoguanine. This work investigates the base pairing patterns of Sp with each of the normal DNA bases and finds that the strong Sp–guanine abnormal base pairing may be the main cause of the observed mutagenicity of Sp.

    5. The electronic structures and charge transfer properties of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins as dye-sensitized solar cell skeleton (pages 2605–2610)

      Dongdong Qi and Jianzhuang Jiang

      Version of Record online: 22 JUL 2013 | DOI: 10.1002/qua.24517

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      A new type of panchromatic dye for novel dye-synthetized solar cells (DSCs) is designed from tetra(-naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins, based on density functional theory calculations. The development of novel dyes with high light harvesting efficiency, panchromatic absorption, and pure unidirectional electron transferring direction is essential for increasing the efficiency of DSCs.

    6. Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters (pages 2611–2620)

      Marta Gałyńska and Petter Persson

      Version of Record online: 31 JUL 2013 | DOI: 10.1002/qua.24522

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      Nanostructured TiO2 is an extensively studied model material, in particular for photoelectrochemical and photocatalytic applications. Quantum chemical cluster calculations provide theoretical insight about emerging polymorphism in nano-TiO2. The set of computed stoichiometric nanoparticle clusters with sizes up to (TiO2)125 and comprising models for all three low-energy forms of titania, that is, anatase, rutile, and brookite, also enable extensive consideration of emerging bulk behavior.

    7. Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: Coordination affinity and associated parameters (pages 2621–2628)

      Leonardo M. da Costa, Stanislav R. Stoyanov, Raimundo N. Damasceno and José Walkimar de M. Carneiro

      Version of Record online: 5 AUG 2013 | DOI: 10.1002/qua.24524

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      The interactions between metal cations and biomolecules are extensively studied in bioinorganic and coordination chemistry. Transition metal ions are present in many enzymes, metalloproteins, peptide hormones, and nucleic acids and are fundamental for their biological functions. In this work, the affinity of the pentaaqua nickel(II) complex toward a set of para-substituted ligands is evaluated. The electronic nature of the ligand modulates the magnitude of the electrostatic, covalent, and repulsion components of the interaction.

    8. A comparison of attack angle dependence of exchange channel of reaction H + HS (v = 0, 1; j = 0) on 3A″ and 3A′ surfaces (pages 2629–2633)

      Wenliang Li, Hongsheng Zhai, Yan Feng and JuanJuan Zhao

      Version of Record online: 1 AUG 2013 | DOI: 10.1002/qua.24525

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      Chemical reactions involving sulfur atoms and sulfur-containing species play an important role in combustion and atmospheric chemistry. Chemical stereo-dynamics can provide valuable information about relevant reactions. One stereo-dynamical effect of primary importance is the dependence of the reaction probability on the attack angle. This work analyzes barrier heights at different attack angles to obtain the influence of attack angles on the reaction probability, using new potential energy surfaces.

  3. Letters to the Editor

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Letters to the Editor

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