Large Nonstatistical Branching Ratio in the Dissociation of Pentane-2,4-dione Radical Cation: An Ab Initio Direct Classical Trajectory Study

Jia Zhou; H. Bernhard Schlegel

doi:10.1021/jp810099b

Large Nonstatistical Branching Ratio in the Dissociation of Pentane-2,4-dione Radical Cation: An Ab Initio Direct Classical Trajectory Study

The Journal of Physical Chemistry A ◽

10.1021/jp810099b ◽

2009 ◽

Vol 113 (8) ◽

pp. 1453-1458 ◽

Cited By ~ 7

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Branching Ratio ◽

Classical Trajectory

Download Full-text

Dissociation of Acetone Radical Cation (CH3COCH3+·→ CH3CO++ CH3·): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio†

The Journal of Physical Chemistry A ◽

10.1021/jp8057492 ◽

2008 ◽

Vol 112 (50) ◽

pp. 13121-13127 ◽

Cited By ~ 11

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Energy Dependence ◽

Branching Ratio ◽

Classical Trajectory

Download Full-text

Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

Vincenzo Barone - Highlights in Theoretical Chemistry ◽

10.1007/978-3-642-34462-6_2 ◽

2012 ◽

pp. 5-9

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Cation Dissociation

Download Full-text

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution−Electron Transfer Branching Ratio in CH2O•-+ CH3Cl

The Journal of Physical Chemistry A ◽

10.1021/jp046827n ◽

2004 ◽

Vol 108 (40) ◽

pp. 8526-8532 ◽

Cited By ~ 22

Author(s):

Jie Li ◽

Xiaosong Li ◽

Sason Shaik ◽

H. Bernhard Schlegel

Keyword(s):

Electron Transfer ◽

Transition State ◽

Ab Initio ◽

Branching Ratio ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Single Transition

Download Full-text

Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1126-x ◽

2012 ◽

Vol 131 (2) ◽

Cited By ~ 3

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Cation Dissociation

Download Full-text

Dissociation of acetone radical cation (CH3COCH3+˙ → CH3CO++CH3˙): An ab initio direct classical trajectory study

Physical Chemistry Chemical Physics ◽

10.1039/b411229f ◽

2004 ◽

Vol 6 (22) ◽

pp. 5166-5171 ◽

Cited By ~ 12

Author(s):

Smriti Anand ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Classical Trajectory

Download Full-text

Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

The Journal of Chemical Physics ◽

10.1063/1.474279 ◽

1997 ◽

Vol 107 (16) ◽

pp. 6114-6122 ◽

Cited By ~ 34

Author(s):

Takeshi Yamamoto ◽

Shigeki Kato

Keyword(s):

Ab Initio ◽

Potential Function ◽

Trajectory Analysis ◽

Theoretical Study ◽

Classical Trajectory ◽

Dissociation Reaction

Download Full-text

The GeH4+ radical cation. An ab initio study of its ground-state structure and kinetic stability

Chemical Physics Letters ◽

10.1016/0009-2614(88)87263-4 ◽

1988 ◽

Vol 148 (1) ◽

pp. 73-78 ◽

Cited By ~ 15

Author(s):

Takako Kudo ◽

Shigeru Nagase

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Ground State ◽

Kinetic Stability ◽

Ground State Structure ◽

Ab Initio Study ◽

State Structure

Download Full-text

Ab initio calculations on the ring opening of cyclopropane radical cation. Trimethylene radical cation is not a stable intermediate

Journal of the American Chemical Society ◽

10.1021/ja00219a011 ◽

1988 ◽

Vol 110 (11) ◽

pp. 3405-3412 ◽

Cited By ~ 39

Author(s):

Ping. Du ◽

David A. Hrovat ◽

Weston Thatcher. Borden

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Radical Cation ◽

Ring Opening ◽

Stable Intermediate

Download Full-text

Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation

Journal of Computational Chemistry ◽

10.1002/jcc.540130210 ◽

1992 ◽

Vol 13 (2) ◽

pp. 183-186 ◽

Cited By ~ 10

Author(s):

Ruifeng Liu ◽

Peter Pulay

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Stepwise Mechanism ◽

Mclafferty Rearrangement

Download Full-text

Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05953e ◽

2019 ◽

Vol 21 (28) ◽

pp. 15678-15685 ◽

Cited By ~ 3

Author(s):

Aarti Sindhu ◽

Renuka Pradhan ◽

Upakarasamy Lourderaj ◽

Manikandan Paranjothy

Keyword(s):

Ab Initio ◽

Theoretical Investigation ◽

Classical Trajectory ◽

Centrifugal Barrier ◽

Out Of Plane ◽

Trajectory Simulations

Ab initio classical trajectory simulations show that diazenes isomerize via out-of-plane torsion and not in-plane inversion due to a centrifugal barrier.

Download Full-text