International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 19

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 role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

    Roya Momen, Alireza Azizi, Lingling Wang, Ping Yang, Tianlv Xu, Steven R. Kirk, Wenxuan Li, Sergei Manzhos and Samantha Jenkins

    Version of Record online: 17 AUG 2017 | DOI: 10.1002/qua.25456

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    The Ramachandran plot is a potent way to understand structures of biomolecules, however, their original formulation only considers backbone conformations. A new interpretation of the original Ramachandran plot (ϕ-ψ), using quantum theory of atoms in molecules, that includes a description of the weaker interactions (like H-bonds and H…H bonds) is introduced as a new tool to derive insights into the phenomenon of peptide folding.

  2. How to identify promising metal scavengers? d-penicillamine with copper as a study case

    Ana Martínez, Rubicelia Vargas and Annia Galano

    Version of Record online: 17 AUG 2017 | DOI: 10.1002/qua.25457

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    Therapeutic chelating agents can prevent the damaging effects of metal accumulation in living organisms, including humans. To do so they must present specific features. Some of them are: (i) the exergonicity of the chelating reaction; (ii) the chelating molecule can also act as a free radical scavenger; (iii) the chelating molecule can behave as an •OH inactivating ligand. The role of d-penicillamine as copper chelating agent was used as a study case.

  3. Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study

    Ibrahim Mbouombouo Ndassa, Abel Idrice Adjieufack, Joseph Mbadcam Ketcha, Slawomir Berski, Mar Ríos-Gutiérrez and Luis R. Domingo

    Version of Record online: 14 AUG 2017 | DOI: 10.1002/qua.25451

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    Density functional theory calculations provide insight into the reaction mechanism and regioselectivity of the [3 + 2] cycloaddition (32CA) reactions of three substituted nitrile oxides with methyl acrylate (MA). The presence of a bromide atom accelerates these zwitterionic-type 32CA reactions. The ortho regioselectivity depends on the nature of the R group. A bonding evolution theory study of the 32CA reaction involving the Br substituted nitrile oxide indicates that these reactions take place through a nonconcerted two-stage one-step mechanism.

  4. Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth-copper nanoclusters; Bim Cun

    Alan Miralrio, Arturo Hernández-Hernández, Jose A. Pescador-Rojas, Enrique Sansores, Pablo A. López-Pérez, Francisco Martínez-Farías and Eduardo Rangel Cortes

    Version of Record online: 11 AUG 2017 | DOI: 10.1002/qua.25449

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    The neutral and cationic bimetallic clusters Bi5Cu2 and Bi6Cu3 have magic numbers of atoms complying to Wade's rules. The cluster structures proposed previously based on these rules are confirmed by first-principles calculations. Cationic clusters have larger formation energies, as consistent with their observed high abundance. According to Fukui indices, Cu atoms inside both clusters are not reactive, while Bi atoms may be the target of different attacks.

  5. Effects of introduction of α-carboxylate, N-methyl, and N-formyl groups on intramolecular cyclization of o-quinone amines: Density functional theory-based study

    Ryo Kishida, Adhitya Gandaryus Saputro, Ryan Lacdao Arevalo and Hideaki Kasai

    Version of Record online: 11 AUG 2017 | DOI: 10.1002/qua.25445

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    o-Quinone amines are relevant to various biological processes and undergo intramolecular cyclization (ring closure reaction by amino-terminated hydrocarbon side chain). Density functional theory calculations are useful to investigate their cyclization. The activation barrier for the C[BOND]N bond formation in the cyclization decreases (increases) by introduction of α-carboxylate and N-methyl (N-formyl) groups. The formation of six-membered rings requires lower activation energies as compared to those of the corresponding five-membered ring formations.