Issue 34, 2013
From the journal:

Physical Chemistry Chemical Physics

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds†

Goar Sánchez-Sanz,*a   Cristina Trujillo,a   Mohammad Solimannejad,b   Ibon Alkortac  and  José Elgueroc  

* Corresponding authors

a Institute of Organic Chemistry and Biochemistry, Gilead Sciences Research Center & IOCB, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Praha 6, Czech Republic
E-mail: goar@iqm.csic.es
Web: http://www.iqm.csic.es/are
Fax: +420 3491 564 48 53

b Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran

c Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain

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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Article information

DOI
https://doi.org/10.1039/C3CP52312H
Article type
Paper
Submitted
03 Jun 2013
Accepted
26 Jun 2013
First published
01 Jul 2013

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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