A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules

被引：43

作者：

Blanco, Fernando ^{[1
]}

Alkorta, Ibon ^{[2
]}

Rozas, Isabel ^{[1
]}

Solimannejad, Mohammad ^{[3
]}

Elguero, Jose ^{[2
]}

机构：

[1] Univ Dublin, Sch Chem, Trinity Coll, Dublin 2, Ireland

[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[3] Arak Univ, Dept Chem, Quantum Chem Grp, Arak 38156879, Iran

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 02期

关键词：

GAS-PHASE BASICITIES; NITROGEN TRIFLUORIDE; STABILITY; COMPLEXES; ATOMS; HOLE; ION;

D O I：

10.1039/c0cp00199f

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 (dimers and trimers) formed between nitrogen trifluoride (NF3) and the ambidentate electron donor/acceptor systems HF, FCl, HCN, and HNC has been carried out using DFT [M05-2x/6-311++G(d,p)] and ab initio methods [(MP2/6-311++G(d,p) and MP2/aug-cc-pVTZ)]. Due to its structure, the NF3 molecule can interact with both electron acceptors and electron donors through its N and F atoms. Thus, five minimum energy structures have been located for the dimers and four minima structures have been studied for the trimer complexes. New sigma-hole bonding complexes have been located.

引用

页码：674 / 683

页数：10

共 48 条

[1] Non-conventional hydrogen bonds [J].

Alkorta, I ;

Rozas, I ;

Elguero, J .

CHEMICAL SOCIETY REVIEWS, 1998, 27 (02) :163-170

[2] Influence of protonation on the properties derived from electron density [J].

Alkorta, I ;

Picazo, O .

ARKIVOC, 2005, :305-320

[3] An attractive interaction between the pi-cloud of C6F6 and electron-donor atoms [J].

Alkorta, I ;

Rozas, I ;

Elguero, J .

JOURNAL OF ORGANIC CHEMISTRY, 1997, 62 (14) :4687-4691

[4] Carbon•••Carbon Weak Interactions [J].

Alkorta, Ibon ;

Blanco, Fernando ;

Elguero, Jose ;

Dobado, Jose A. ;

Melchor Ferrer, Santiago ;

Vidal, Isaac .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (29) :8387-8393

[5]

[Anonymous], 1998, MORPHY98

[6] Gas-phase ion chemistry of Si+ and NF3:: An experimental and theoretical study [J].

Antoniotti, P. ;

Operti, L. ;

Rabezzana, R. ;

Turco, F. ;

Vaglio, G. A. .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2006, 255 :225-231

[7] Nitrogen trifluoride as a bifunctional Lewis base:: Implications for the adsorption of NF3 on solid surfaces [J].

Antoniotti, P ;

Borocci, S ;

Grandinetti, F .

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2004, (05) :1125-1130

[8] A computational investigation on the mechanism of the reaction between O(1D) and NF3 [J].

Antoniotti, P ;

Grandinetti, F .

CHEMICAL PHYSICS LETTERS, 2002, 366 (5-6) :676-682

[9]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[10] CALCULATION OF THE AVERAGE PROPERTIES OF ATOMS IN MOLECULES .2. [J].

BIEGLERKONIG, FW ;

BADER, RFW ;

TANG, TH .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :317-328

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