International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 7

5 April 2013

Volume 113, Issue 7

Pages i–iv, 881–1048

  1. Cover Image

    1. Top of page
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    3. Full Papers
    4. Book Reviews
    1. You have free access to this content
      Cover Image, Volume 113, Issue 7 (pages i–ii)

      Version of Record online: 20 FEB 2013 | DOI: 10.1002/qua.24412

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      Within the fullerene family of molecules, C20 is the smallest member. Due to the large strain energy imposed by the 12 adjacent carbon pentagons, C20 is highly unstable. In order to stabilize the caged structure for possible experimental synthesis, a series of atoms have been bonded to the carbon cage exohedrally. On page 925, Vivian B. Gomez and Kyle A. Beran investigate the energetic stability of C20 derivatives in terms of the relative physical, electronic, and thermodynamic properties of exohedral derivatives of the C20 fullerene.

    2. You have free access to this content
      Inside Cover, Volume 113, Issue 7 (pages iii–iv)

      Version of Record online: 20 FEB 2013 | DOI: 10.1002/qua.24413

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      Density functional theory is applied to the study of the electronic structure properties of AR20, an efficient Rutheniumdye in dyesensitized solar cells, as presented by Jie Chen, Jian Wang, Fu-Quan Bai, Qing-Jiang Pan, and Hong-Xing Zhang on page 891. Ancillary ligands are found to influence molecular orbital energy levels, and in the case of introduction of thiophene groups, enhance the absorption efficiency of the dye-sensitized solar cells in the visible range.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Book Reviews
    1. Reactivity of amines with hypochlorous acid: Computational study of steric, electronic, and medium effects (pages 881–890)

      Tena Tarade and Valerije Vrček

      Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24007

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      N-Chlorination reactions of alkyl-, cycloalkyl-, heterocyclic, and aromatic amines by HOCl have been investigated computationally in the gas and aqueous phase. Different descriptors for the amine reactivity have been considered. The comparative study provides good agreement with the experimental order of reactivity within each group of amines and has predictive power for studying larger systems.

    2. Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20 (pages 891–901)

      Jie Chen, Jian Wang, Fu-Quan Bai, Qing-Jiang Pan and Hong-Xing Zhang

      Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24009

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      Density functional theory is used to examine the effect of ancillary ligands on absorption properties of a common Ruthenium-based sensitizer. The results show that the ligands influence molecular orbital energy levels, and in the case of introduction of thiophene groups, enhance the absorption efficiency of final dye-sensitized solar cells in the visible range.

    3. Spectroscopic parameter and molecular constant investigations for low-lying electronic states of Pmath image ion (pages 902–907)

      Jie-Min Wang, Heng-Qiang Feng and Jin-Feng Sun

      Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24010

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      The potential energy curves (PECs) of P2+ ion are studied using the internally contracted multireference configuration interaction approach with Davidson correction and extrapolated to the complete basis set limit. With these PECs, the spectroscopic parameter and molecular constant of P2+ ion are obtained.

    4. Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study (pages 908–915)

      Zaki S. Safi and Gernot Frenking

      Version of Record online: 24 JAN 2012 | DOI: 10.1002/qua.24017

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      The systematic examination of the basicity of heterocyclic compounds helps understanding of the reaction mechanisms occurring in several biological systems, such as the tautomerisation process of 5-methylhydantoin and its thio derivatives. For that system, the energy decomposition analysis of the OH+ interactions suggests that the bonding interactions come mainly from the covalent bond formation, while the contribution of the Coulomb attraction is rather small.

    5. Embedding scaling relations in Padé approximants: Detours to tame divergent perturbation series (pages 916–924)

      Sharmistha Dhatt and Kamal Bhattacharyya

      Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24025

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      Practitioners of quantum mechanics know that power series expressions, which emerge out of applications of Rayleigh-Schrodinger perturbation theory, often diverge. Padé approximants are useful in solving this problem, but fail miserably when approximants are constructed from power-series expansion of a function F(l) having a fractional power-law dependence on l asymptotically. Ways of improving such situations are discussed with specific reference to properties of the quartic anharmonic oscillator perturbation problem.

    6. Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4) (pages 925–933)

      Vivian B. Gomez and Kyle A. Beran

      Version of Record online: 24 MAR 2012 | DOI: 10.1002/qua.24034

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      Within the fullerene family of molecules, C20 is the smallest member of the family. Due to the large strain energy imposed by the 10 adjacent carbon pentagons, C20 is highly unstable. To stabilize the caged structure for possible experimental synthesis, a series of atoms are attached to the carbon cage exohedrally. This work investigates the energetic stability of C20 derivatives in terms of the relative physical, electronic, and thermodynamic properties of the molecular species.

    7. Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule (pages 934–942)

      De-Heng Shi, Wen-Tao Li, Jin-Feng Sun and Zun-Lue Zhu

      Version of Record online: 21 FEB 2012 | DOI: 10.1002/qua.24036

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      Understanding the spectroscopic and molecular properties of CO molecules is of paramount importance in the study of the stellar and interstellar medium. It is shown that core-valence and relativistic corrections play an important role in the electronic structure not only of the ground state but also of the excited states of CO, and thus they need to be included for the accurate prediction of their spectroscopic parameters.

    8. Quantum-chemical study of the spin transition complex [Fe(bt)2(NCS)2] (bt=2,2′-bithiazoline) (pages 943–948)

      Yuhui Qu

      Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24040

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      Spin-crossover complexes exhibit a rich spectrum of possibilities for the development of some novel properties such as photomagnetic behavior, superconductivity, spintronic properties, etc. This paper characterizes the complex [Fe(bt)2(NCS)2] (bt=2,2′-bithiazoline) theoretically in terms of its structure, HS–LS energy splittings, vibrational spectra, and UV/vis absorption spectroscopy. The results are expected to aid device designers in selecting this material for appropriate applications.

    9. Comprehensive understanding of size-, shape-, and composition-dependent polarizabilities of SimCn (m, n = 1–4) clusters (pages 949–958)

      You-Zhao Lan, Hong-Lan Kang and Tao Niu

      Version of Record online: 6 MAR 2012 | DOI: 10.1002/qua.24041

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      Hyperpolarizabilities of small semiconductor clusters that depend on their shape and size have important implications for nanomaterial design. This article describes the development of a better correlation between the polarizability and both the binding energy and change in charge distribution instead of the energy gap. A quantitative expression for tunable polarizabilities of small silicon carbide clusters is developed.

    10. Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties (pages 959–965)

      Shamoon Ahmad Siddiqui and Tabish Rasheed

      Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24053

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      Molecules that exhibit values of electronegativity superior to those of halogen atoms are called superhalogens. A new class of superhalogens, IrF n (n = 1–7) clusters, is introduced in this work. The clusters are found to be stable in the gas phase against dissociation to F and F2. The binding energy of NaIrF4 is larger than that of NaF, suggesting that a new class of salts can be synthesized by reacting IrF n superhalogens with appropriate metal cations.

    11. A DFT study on reaction of eupatilin with hydroxyl radical in solution (pages 966–974)

      Minjie Li, Weixia Liu, Chunrong Peng, Qinghua Ren, Wencong Lu and Wei Deng

      Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24060

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      Eupatilin is a pharmacologically active flavonoid isolated from medicinal herbs, with shown antitumor, anti-inflammatory, and antioxidative activities. The radical scavenging mechanisms of eupatilin against reactive oxygen species, such as the hydroxyl radical (OH●), is studied using density functional theory. The polarity of the solvent is found to have an important effect on the energetics of the reactions.

    12. Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals (pages 975–984)

      Jia-Yuan Tao, Wei-Hua Mu, Gregory Adam Chass, Ting-Hua Tang and De-Cai Fang

      Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24065

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      A set of refined atomic radii are presented in this article, with the aim to address the computational inconsistencies associated with traditional van der Waals (VdW) definitions. These novel isodensity-based SCRF (IDSCRF) radii are defined as the radial extent of the electronic probability distributions around each atom, as determined from Bader's AIM wavefunction analyses.

    13. Electronic structure and coordination chemistry of phenanthridine ligand in first-row transition metal complexes: A DFT study (pages 985–996)

      Akila Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud and Bachir Zouchoune

      Version of Record online: 19 MAR 2012 | DOI: 10.1002/qua.24071

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      The origin of the very rich coordination chemistry of phenanthridine can be explained in large part due to the very large electronic and structural flexibility of this molecule, which is able to adapt to the electronic demand of the metal. The C6 and C5N rings of phenanthridine can be coordinated in various hapticities, depending on the nature of the ML n moiety. This flexibility favors the possibility of existence of several isomers of comparable energy.

    14. Rate constants calculation of hydrogen abstraction reactions CH3CHBr + HBr and CH3CBr2 + HBr (pages 997–1002)

      Li Wang, Jianxiang Zhao, Hongqing He and Jinglai Zhang

      Version of Record online: 7 APR 2012 | DOI: 10.1002/qua.24076

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      A large number of organic compounds of bromine are present in the atmosphere, where they react with OH radicals, halogen atoms, and other atmospheric constituents. This article focuses on the radical species of these bromine compounds, which are formed via these gas-phase reactions.

    15. One-electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes (pages 1003–1009)

      H. Berriche

      Version of Record online: 29 MAR 2012 | DOI: 10.1002/qua.24083

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      The interaction potentials for alkali hydride neutral species and their cations have important implications in ultracold collisions and the formation of ultracold molecules. Here, the structure and spectroscopic properties of low-lying electronic states of NaH+ are investigated using a one-electron pseudopotential ab initio approach. Calculations reveal the potential energy curves and the spectroscopic constants for 23 electronic states of 2Σ+, 2Π, and 2Δ symmetries and evaluate, for the first time, the radiative lifetimes for the vibrational levels of the 22Σ+.

    16. Computational studies on the injection, transport, absorption, and phosphoresce properties of a series of cationic iridium (III) complexes [Ir(C∧N)2(L)2]+ (C∧N = ppy, tpy, dfppy, bzq) (pages 1010–1017)

      Ting-Ting Zhang, Xiao-Xia Qi, Jianfeng Jia and Hai-Shun Wu

      Version of Record online: 4 APR 2012 | DOI: 10.1002/qua.24104

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      DFT-based approaches are applied to the investigation of the electronic structures, injection and transport properties, absorption, and phosphorescence mechanism of a series of Iridium (III) complexes with potential use as emitters on organic light emitting diodes. Time-dependent DFT calculations of ionization potentials and electron affinities are used to evaluate the injection abilities of holes and electrons into these complexes.

    17. Inverse sandwich complexes based on low-valent group 13 elements and cyclobutadiene: A theoretical investigation on E-C4H4-E (E = Al, Ga, In, Tl) (pages 1018–1025)

      Nan-Nan Liu, Jing Xu and Yi-Hong Ding

      Version of Record online: 9 APR 2012 | DOI: 10.1002/qua.24114

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      Group 13-based inverse sandwiches, E-L-E, are normally cationic species and thus require the presence of negative counterions for stability. Theoretical calculations lead to the design of a new type of electronically neutral inverse sandwiches, E-C4H4-E (E = Al, Ga, In, Tl). These stable new complexes are practical for synthesis, and can act as effective bilateral electron-pair donors.

    18. Conformational analysis, tautomeric preference, intramolecular hydrogen bonding, and solvent effect on dinitrosamine: A quantum chemical study (pages 1026–1033)

      Peyman Mohammadzadeh Jahani and Alireza Nowroozi

      Version of Record online: 23 APR 2012 | DOI: 10.1002/qua.24115

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      The nitroso [LEFT RIGHT ARROW] hydroxy tautomeric equilibrium of dinitrosamine is of great interest due to the importance of such a class of molecules in atmospheric chemistry, as well as for their carcinogenic nature. Calculations provide an insight in the tautomerization process, both in gas phase and in solution.

    19. The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single-walled carbon nanohorns: A theoretical study (pages 1034–1046)

      Jesús Muñiz, Enrique Sansores, Alfredo Olea and Edgar Valenzuela

      Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24121

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      Density functional theory calculations offer a unique insight into the aromatic and antiaromatic behavior of metalated hexaphyrins. The electron transfer properties of this system suggest that metalated hexaphyrins can be used in combination with single-walled carbon nanohorns to create a novel nanohybrid material, with potential application as a building block for an organic photovoltaic cell.

  3. Book Reviews

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    2. Cover Image
    3. Full Papers
    4. Book Reviews

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