title: Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds.
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.
authors.affiliation: 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. goar@iqm.csic.es
authors.forename: Goar
authors.initials: G
authors.lastname: Sánchez-Sanz
authors.forename: Cristina
authors.initials: C
authors.lastname: Trujillo
authors.forename: Mohammad
authors.initials: M
authors.lastname: Solimannejad
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D004583:Electrons; D058115:Lewis Bases / Q000737:chemistry*; D008962:Models, Theoretical; D009573:Nitrites / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D058115:Lewis Bases; D009573:Nitrites