Bond-forming reactions of dications with molecules: a computational and experimental study of the mechanisms for the formation of HCF2+ from CF3(2+) and H2

The Journal of Physical Chemistry. a
Natalie LambertZdenek Herman

Abstract

The QCISD and QCISD(T) quantum chemical methods have been used to characterize the energetics of various possible mechanisms for the formation of HCF2+ from the bond-forming reaction of CF3(2+) with H2. The stationary points on four different pathways leading to the product combinations HCF2+ + H+ + F and HCF2+ + HF+ have been calculated. All four pathways begin with the formation of a collision complex [H2-CF3]2+, followed by an internal hydrogen atom migration to give HC(FH)F2(2+). In two of the mechanisms, immediate charge separation of HC(FH)F2(2+) via loss of either HF+ or a proton, followed by loss of an F atom, yields the experimentally observed bond-forming product HCF2+. For the other two mechanisms, internal hydrogen rearrangement of HC(FH)F2(2+) to give C(FH)2F(2+), followed by charge separation, yields the product CF2H+. This product can then overcome a 2.04 eV barrier to rearrange to the HCF2+ isomer, which is 1.80 eV more stable. All four calculated mechanisms are in agreement with the isotope effects and collision energy dependencies of the product ion cross sections that have been previously observed experimentally following collisions between CF3(2+) and H2/D2. We find that in this open-shell system, CCSD(T) an...Continue Reading

References

Aug 20, 2003·Journal of Computational Chemistry·Julio Peiró-García, Ignacio Nebot-Gil
Sep 10, 2003·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Julio Peiró-García, Ignacio Nebot-Gil

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Citations

Aug 19, 2017·Physical Chemistry Chemical Physics : PCCP·Jan MeisnerJohannes Kästner
Jan 5, 2007·Physical Chemistry Chemical Physics : PCCP·William E Boxford, Caroline E H Dessent
Jul 20, 2007·Physical Chemistry Chemical Physics : PCCP·Paul W Burnside, Stephen D Price
May 12, 2007·Physical Chemistry Chemical Physics : PCCP·Jana Roithová, Detlef Schröder
Nov 7, 2019·Physical Chemistry Chemical Physics : PCCP·Sourav GhoshalPranab Sarkar
May 16, 2013·Physical Chemistry Chemical Physics : PCCP·Jonas ElmKurt V Mikkelsen
Nov 24, 2020·Physical Chemistry Chemical Physics : PCCP·Yanjin SunHenry J Curran
Oct 24, 2020·Scientific Reports·Hamed DouroudgariSamane Mohammadi
May 10, 2007·The Journal of Physical Chemistry. a·Jingjing ZhengDonald G Truhlar
Jun 26, 2021·Scientific Reports·Hamed DouroudgariFahime Khouini
Dec 21, 2006·Journal of the American Chemical Society·Lauren P DeFlores, Andrei Tokmakoff

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