TY - JOUR
T1 - Orthogonal interactions between nitryl derivatives and electron donors
T2 - Pnictogen bonds
AU - Sánchez-Sanz, Goar
AU - Trujillo, Cristina
AU - Solimannejad, Mohammad
AU - Alkorta, Ibon
AU - Elguero, José
PY - 2013/9/14
Y1 - 2013/9/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84881417918&partnerID=8YFLogxK
U2 - 10.1039/c3cp52312h
DO - 10.1039/c3cp52312h
M3 - Article
AN - SCOPUS:84881417918
SN - 1463-9076
VL - 15
SP - 14310
EP - 14318
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 34
ER -