2024-03-29T11:35:58Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/836262021-10-27T11:57:26Zcom_10261_81com_10261_5col_10261_334
Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds
Sánchez-Sanchez, Goar
Trujillo, Cristina
Solimannejad, Mohammad
Alkorta, Ibon
Elguero, José
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. © the Owner Societies 2013.
Peer Reviewed
2013-10-08T13:45:44Z
2013-10-08T13:45:44Z
2013
2013-10-08T13:45:44Z
artículo
http://purl.org/coar/resource_type/c_6501
doi: 10.1039/c3cp52312h
issn: 1463-9076
e-issn: 1463-9084
Physical Chemistry Chemical Physics 15: 14310- 14318 (2013)
http://hdl.handle.net/10261/83626
10.1039/c3cp52312h
it
none
Royal Society of Chemistry (UK)