Theoretical study of complexes and fluoride cation transfer between N2F+ and electron donors

被引：51

作者：

Alkorta, Ibon

Solimannejad, Mohammad

Provasi, Patricio

Elguero, Jose

机构：

[1] CSIC, Inst Quim Med, Madrid 28006, Spain

[2] Arak Univ, Dept Chem, Arak 38156879, Iran

[3] NE Univ, Dept Phys, Corrientes, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 30期

关键词：

D O I：

10.1021/jp073112m

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：

A theoretical study of the complexes formed by the N2F cation (fluorodiazonium ion) and a series of small molecules containing nitrogen atoms have been carried out at the MP2 computational level. In addition, fluorine transfer has been studied. The electron density, NMR shielding and indirect coupling constants of the complexes have been evaluated. The covalent or halogen bonding characteristics of the N center dot center dot center dot F interactions observed in the complexes are defined by the interatomic distance. It has been determined that the limiting value is 1.6 A.

引用

收藏

页码：7154 / 7161

页数：8

相关论文

共 69 条

[61] Theoretical study of HCN and HNC neutral and charged clusters [J].

Sánchez, M ;

Provasi, PF ;

Aucar, GA ;

Alkorta, I ;

Elguero, J .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (38) :18189-18194

[62] LASER RAMAN SPECTRUM OF N2F+ CATION [J].

SHAMIR, J ;

BINENBOYM, J .

JOURNAL OF MOLECULAR STRUCTURE, 1969, 4 (01) :100-&

[63] NMR studies of solvent-assisted proton transfer in a biologically relevant Schiff base: Toward a distinction of geometric and equilibrium H-bond isotope effects [J].

Sharif, S ;

Denisov, GS ;

Toney, MD ;

Limbach, HH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (10) :3375-3387

[64] Hydrogen deuterium isotope effects on the NMR chemical shifts and geometries of intermolecular low-barrier hydrogen-bonded complexes [J].

Smirnov, SN ;

Golubev, NS ;

Denisov, GS ;

Benedict, H ;

SchahMohammedi, P ;

Limbach, HH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (17) :4094-4101

[65] Polynitrogen chemistry.: Synthesis, characterization, and crystal structure of surprisingly stable fluoroantimonate salts of N5+ [J].

Vij, A ;

Wilson, WW ;

Vij, V ;

Tham, FS ;

Sheehy, JA ;

Christe, KO .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (26) :6308-6313

[66]

Voth AR, 2005, BIOPHYS J, V88, p56A

[67] Theoretical study on the bromomethane-water 1:2 complexes [J].

Wang, WZ ;

Tian, AM ;

Wong, NB .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (35) :8035-8040

[68] Supramolecular chemistry of halogens:: Complementary features of inorganic (M-X) and organic (C-X′) halogens applied to M-X•••X′-C halogen bond formation [J].

Zordan, F ;

Brammer, L ;

Sherwood, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (16) :5979-5989

[69] Ab initio study of the complexes of halogen-containing molecules RX (X = Cl, Br, and I) and NH3:: Towards understanding the nature of halogen bonding and the electron-accepting propensities of covalently bonded halogen atoms [J].

Zou, JW ;

Jiang, YJ ;

Guo, M ;

Hu, GX ;

Zhang, B ;

Liu, HC ;

Yu, QS .

CHEMISTRY-A EUROPEAN JOURNAL, 2005, 11 (02) :740-751

← 1 2 3 4 5 6 7 →