These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


PUBMED FOR HANDHELDS

Search MEDLINE/PubMed


  • Title: The problematic C2H4+F2 reaction barrier.
    Author: Feng H, Allen WD.
    Journal: J Chem Phys; 2010 Mar 07; 132(9):094304. PubMed ID: 20210395.
    Abstract:
    The C(2)H(4)+F(2) reaction is investigated through the most rigorous electronic structure methods currently feasible, using a focal point approach to converge toward the ab initio limit. Explicit computations were executed with basis sets as large as aug-cc-pV5Z and correlation treatments as extensive as coupled cluster through full triples with a perturbative inclusion of quadruple excitations [CCSDT(Q)]. Auxiliary core correlation, diagonal Born-Oppenheimer, and first-order relativistic corrections were included. All optimized geometries and vibrational frequencies were determined completely at the CCSD(T)/aug-cc-pVQZ level. The final C(2)H(4)+F(2) reaction barrier from theory (8.0 kcal mol(-1)) is significantly higher than the recently reported experimental barrier (5.5+/-0.5 kcal mol(-1)). Our computations also yield a new enthalpy of formation of the fluoroethyl radical, Delta(f)H(298) degrees(C(2)H(4)F)=-13.2+/-0.2 kcal mol(-1), whose uncertainty is an order of magnitude less than previous experimental values.
    [Abstract] [Full Text] [Related] [New Search]