Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

被引：77
|
作者：
Sanchez-Sanz, Goar [1 ,2 ]
Trujillo, Cristina [1 ,2 ]
Solimannejad, Mohammad [3 ]
Alkorta, Ibon [4 ]
Elguero, Jose [4 ]
机构：
[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Gilead Sci Res Ctr, CR-16610 Prague 6, Czech Republic
[2] Acad Sci Czech Republ, IOCB, Prague 16610 6, Czech Republic
[3] Arak Univ, Fac Sci, Dept Chem, Quantum Chem Grp, Arak 3815688349, Iran
[4] CSIC, Inst Quim Med, E-28006 Madrid, Spain
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 34期
关键词：
CENTER-DOT-N; PERTURBATION-THEORY APPROACH; HYDROGEN-BONDS; AB-INITIO; WEAK-INTERACTIONS; DIPOLAR INTERACTIONS; PNICOGEN BONDS; 1/2; COMPLEXES; HALIDES O2NX; SIGMA-HOLE;
D O I：
10.1039/c3cp52312h
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：14310 / 14318
页数：9
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