International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 13

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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    From oxide to proton conduction: A quantum-chemical perspective on the versatility of Sr2Fe1.5Mo0.5O6−δ-based materials

    Ana B. Muñoz-García and Michele Pavone

    Version of Record online: 27 MAY 2016 | DOI: 10.1002/qua.25170

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    Quantum-chemical investigations can boost the development of advanced materials for energy conversion technologies. In the context of solid oxide fuel cells, the case of Sr2Fe1.5Mo0.5O6−δ-based electrodes exemplifies the successful application of DFT methods to the rational design of triple-conductor oxides, highlighting the key structure–property–function relationships that determine the oxide and proton bulk transport processes in perovskite oxides.

  2. A DFT study of Lp···π/halogen bond competition in complexes of perhalogenated alkenes with oxygen/nitrogen containing simple molecules

    Xing Yu, Hongrui Zhu and Yi Zeng

    Version of Record online: 25 MAY 2016 | DOI: 10.1002/qua.25166

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    Complexes of chlorofluorocarbons (freons) with oxygen/nitrogen containing simple molecules are studied as models of noncovalent interaction. The possible noncovalent lone pair-π/halogen bond (lp···π/HaB) complexes of formaldehyde, dimethyl ether, ammonia and trimethylamine with perhalogenated unsaturated C2ClnF4−n (n = 0–4) molecules have been systematically examined at the M062X/aug-cc-pVTZ level. For these model systems, the lp···π interaction overwhelms the halogen bond, and gem-C2Cl2F2 is the best partner molecule for lp···π interaction with the simple molecules.

  3. Approximating the Pauli Potential in Bound Coulomb Systems

    Kati Finzel

    Version of Record online: 24 MAY 2016 | DOI: 10.1002/qua.25169

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    The Pauli potential fulfills to a large extend the criteria of transferability and as such can be composed from its atomic fragments. This model provides a simple and fast procedure how to generate the Pauli potential of bound systems applicable in orbital-free density functional calculations of molecules and solids.

  4. Investigation of substituent effects in aerogen-bonding interaction between ZO3 (Z=Kr, Xe) and nitrogen bases

    Mehdi D. Esrafili, Soheila Asadollahi and Mahshad Vakili

    Version of Record online: 24 MAY 2016 | DOI: 10.1002/qua.25168

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    A new sort of σ-hole interaction between covalently bonded group 18 atoms (known as rare gases or aerogens) was recently identified and named “aerogen bonding.” Aerogen bonds are comparable in strength to hydrogen bonds and other σ-hole-based interactions. First-principle modeling can provide an insight into the substituent effects in aerogen-bonded complexes. The formation of aerogen bond tends to decrease the 83Kr or 131Xe chemical shielding values in these complexes.

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