期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 34, 页码 14310-14318出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp52312h
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资金
- Ministerio de Economia y Competitividad [CTQ2012-35513-C02-02]
- Comunidad Autonoma de Madrid (Project MADRISOLAR2) [S2009/PPQ-1533]
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.
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