An ab initio quantum chemical model of the title reaction is presented. The structural and energetic features of the found transition structure are in agreement with experiment. In particular, the negligible translational energy release can be accounted for in qualitative terms.
BoydR.K. and BeynonJ.H., Org. Mass Spectrom.12, 163 (1977).
3.
HvistendahlG. and WilliamsD.H., J. Chem. Soc. Perkin 2881 (1975).
4.
KhodadiG.BotterR. and RosenstockH., Int. J. Mass Spectrom. Ion Phys.3, 397 (1969).
5.
DewarM.J.S. and RzepaH.S., J. Am. Chem. Soc.99, 7432 (1977).
6.
FrischM.J.PopleJ.A. and BinkleyJ.S., J. Chem. Phys.80, 3265 (1984).
7.
MoilerC. and PlessetM.S., Phys. Rev.46, 618 (1934).
8.
FrischM.J.TrucksG.W.SchlegelH.B.GillP.M.W.JohnsonB.G.RobbM.A.CheesemanJ.R.KeithT.A.PetersonG.A.MontgomeryJ.A.RaghavachariK.Al-LahamM.A.ZakrzewskiV.G.OrtizJ.V.ForesmanJ.B.CioslowskiJ.StefanovB.B.NanayakkaraA.ChallacombeM.PengC.Y.AyalaP.Y.ChenW.WongM.W.AndresJ.L.ReplogeE.S.GompertsR.MartinR.L.FoxD.J.BinkleyJ.S.DefreesD.J.BakerJ.StewartJ.J.P.Head-GordonM.GonzalezC. and PopleJ.A., Gaussian 94.Gaussian Inc., Pittsburgh, PA, USA (1994).
9.
PopleJ.A.ScottA.P.WongM.W. and RadomL., Israel J. Chem.33, 345 (1993).
10.
RuscicB.BerkowitzJ.CurtissL.A. and PopleJ.A., J. Chem. Phys.91, 114 (1989).
11.
RagavachariK.WhitesideR.A.PopleJ.A. and SchleyerP.v.R., J. Am. Chem. Soc.103, 5649 (1981).
12.
KlopperW. and KutzelniggW.J., Phys. Chem.94, 5625 (1990).
13.
CarneiroJ.W. de M.SchleyerP.v.R.SaundersM.RemingtonR.SchaeferH.F.IIIRaukA. and SorensenT.S., J. Am. Chem. Soc.116, 3483 (1994).
14.
CurtissL.A. and PopleJ.A., J. Chem. Phys.88, 7405 (1988).
15.
LiangC.HamiltonT.P. and SchaeferH.F.III, J. Chem. Phys.92, 3658 (1990).
16.
HeckA.R.J.de KoningL.J. and NibberingN.M.M., J. Am. Soc. Mass Spectrom.2, 453 (1991).
17.
HariharanP.C.LathanW.A. and PopleJ.A., Chem. Phys. Lett.14, 385 (1972).
18.
KomornickiA. and DixonD.A., J. Chem. Phys.86, 5625 (1987).
19.
UggerudE., J. Chem. Soc. Perkin Trans. 21915 (1996).
