Literature DB >> 19908862

CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction.

Gábor Czakó1, Joel M Bowman.   

Abstract

Quasiclassical trajectories on an ab initio potential energy surface show that a stereodynamical effect steers the F atom away from the stretching-excited CH bond, thereby promoting the DF + CHD(2) product channel of the F + CHD(3)(nu(1) = 1) reaction at low collision energies. This explains the unexpected results of a recent crossed molecular beam experiment.

Entities:  

Year:  2009        PMID: 19908862     DOI: 10.1021/ja906886z

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


  5 in total

1.  Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.

Authors:  Gábor Czakó; Joel M Bowman
Journal:  Proc Natl Acad Sci U S A       Date:  2012-05-07       Impact factor: 11.205

2.  Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction.

Authors:  Zhitao Shen; Haitao Ma; Chunfang Zhang; Mingkai Fu; Yanan Wu; Wensheng Bian; Jianwei Cao
Journal:  Nat Commun       Date:  2017-01-17       Impact factor: 14.919

3.  Quantum dynamics study of energy requirement on reactivity for the HBr + OH reaction with a negative-energy barrier.

Authors:  Yuping Wang; Yida Li; Dunyou Wang
Journal:  Sci Rep       Date:  2017-01-10       Impact factor: 4.379

4.  Theory Finally Agrees with Experiment for the Dynamics of the Cl + C2H6 Reaction.

Authors:  Dóra Papp; Viktor Tajti; Tibor Győri; Gábor Czakó
Journal:  J Phys Chem Lett       Date:  2020-06-04       Impact factor: 6.475

Review 5.  Control of chemical reactivity by transition-state and beyond.

Authors:  Hua Guo; Kopin Liu
Journal:  Chem Sci       Date:  2016-04-13       Impact factor: 9.825

  5 in total

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