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Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds

AuthorsSánchez-Sanchez, Goar; Trujillo, Cristina; Solimannejad, Mohammad; Alkorta, Ibon ; Elguero, José
Issue Date2013
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 15: 14310- 14318 (2013)
AbstractPnictogen 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. © the Owner Societies 2013.
Identifiersdoi: 10.1039/c3cp52312h
issn: 1463-9076
e-issn: 1463-9084
Appears in Collections:(IQM) Artículos
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