International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 15

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/35 (Physics Atomic Molecular & Chemical); 58/145 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. The chemical bonding and spectral assignments of rhodium(III)-catalyzed closo-dodecaborate complexes: Ab initio study

    Xiaojun Li, Xiaohui Yang, Hongjiang Ren, Ping Sun and Zhenhua Fang

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25422

    Thumbnail image of graphical abstract

    The rhodium(III)-catalyzed closo-dodecaborate (RhCD) complex can be stabilized by two H-bridged 3c-2e σ-bonds (B-H-Rh triangles), in which the hybridization of B-2p and Rh-4d states is highlighted, and exhibit the large dissociation energy (5.96 eV) and HOMO–LUMO energy gap (2.90 eV). The theoretical calculations reproduce well the main experimental IR spectrum, and the characteristic peaks are properly assigned.

  2. Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model

    Miguel Fernández, Reinaldo Marín, Fulgencio Proverbio, Delia I. Chiarello and Fernando Ruette

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25423

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    The role of magnesium sulfate as an inhibitor of lipid peroxidation by free radical is clarified by theoretical analysis. The antioxidant effect of MgSO4 is explained by the formation of contact ion pairs near to the membrane head groups and by OH interactions with Mg+2. The high OH reactivity is diminished after the formation of Mg[BOND]OH bond due to electron spin density redistribution on inline image oxygen atoms. This increases the free radical stability by resonance.

  3. Quantitative investigation of local electric field through absorption spectrum in dye-sensitized solar cells: Atomistic simulations

    Yan Zhang

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25411

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    Modulated external electric fields are applied to sensitized systems coupling with built-in heterointerfacial electric field, to induce an absorption band shift. The nature of built-in interfacial electric field (e.g., direction vector) can be investigated quantitatively on the basis of the successful establishment of the quantitative relationship between the heterointerfacial electric field and absorption spectrum of adsorbed dye molecule, Stark effect equation.

  4. A hidden rule in metal sulfide fullerenes: A case study of Sc2S@C88

    Zi-Yi Yu, Han Lai, Wen-Juan Zhao, Rui Wu, Xue-Sen Liu and Li-Hua Gan

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25416

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    Density Functional Theory calculations are used to study the structure and properties of metal sulfide fullerene Sc2S@C88 species, recently detected by mass spectrometry. It is found that the lowest-energy isomers of Sc2S@C88 can transform into each other via direct Stone–Wales rotation, suggesting that “birds of a feather flock together” in metal sulfide fullerenes. This theoretical approach provides a solid tool for the structural identification of metallofullerenes.

  5. Selective separation of strontium by multitopic ion-pair receptor: A DFT exploration

    Biswajit Sadhu, Mahesh Sundararajan, Anilkumar Pillai, Rajvir Singh and Tusar Bandyopadhyay

    Version of Record online: 18 JUN 2017 | DOI: 10.1002/qua.25418

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    Theoretical investigation predicts that K+ selective multitopic ion-pair receptors possess remarkable selectivity for Sr2+ in nitrate media. The structures and preferable binding modes of metal nitrate salts with the ion-pair receptor are studied by means of density functional theory. Based on computed thermodynamic values, two step solvent extraction methodology is proposed for selective separation of chemically alike Ca2+/Sr2+ pair using this receptor.