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Issue 34, 2013
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Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

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Abstract

Pnictogen complexes between nitryl derivatives (NO2X, X = CN, F, Cl, Br, NO2, OH, CCH, and C2H3) and molecules acting as Lewis bases (H2O, H3N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed. Finally, a search in the CSD database has been carried out, showing a large number of similar interactions in crystallographic structures.

Graphical abstract: Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

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Publication details

The article was received on 03 Jun 2013, accepted on 26 Jun 2013 and first published on 01 Jul 2013


Article type: Paper
DOI: 10.1039/C3CP52312H
Citation: Phys. Chem. Chem. Phys., 2013,15, 14310-14318
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    Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

    G. Sánchez-Sanz, C. Trujillo, M. Solimannejad, I. Alkorta and J. Elguero, Phys. Chem. Chem. Phys., 2013, 15, 14310
    DOI: 10.1039/C3CP52312H

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