Mechanism of the inner hydrogen atom transfer in free base porphyrazine: a direct ab initio dynamics study

Y.Z. Huang; S.Y. Ma

doi:10.1016/j.theochem.2004.06.044

Mechanism of the inner hydrogen atom transfer in free base porphyrazine: a direct ab initio dynamics study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.06.044 ◽

2004 ◽

Vol 684 (1-3) ◽

pp. 217-222 ◽

Cited By ~ 3

Author(s):

Y.Z. Huang ◽

S.Y. Ma

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Free Base

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Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin: A Direct ab Initio Dynamics Study

Journal of the American Chemical Society ◽

10.1021/ja9925094 ◽

2000 ◽

Vol 122 (5) ◽

pp. 897-906 ◽

Cited By ~ 37

Author(s):

Dilip K. Maity ◽

Robert L. Bell ◽

Thanh N. Truong

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Quantum Mechanical ◽

Atom Transfer ◽

Free Base ◽

Quantum Mechanical Tunneling

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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00272a061 ◽

1986 ◽

Vol 108 (12) ◽

pp. 3515-3516 ◽

Cited By ~ 51

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

Daniel. Robie ◽

...

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Atom Transfer ◽

Experimental Confirmation ◽

Transfer Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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On the hydrogen atom transfer in the reaction of O−, with H20. Ab initio calculations of the potential energy along two reaction paths

Chemical Physics Letters ◽

10.1016/0009-2614(95)00637-j ◽

1995 ◽

Vol 241 (4) ◽

pp. 404-407 ◽

Cited By ~ 3

Author(s):

S.J. Knak Jensen ◽

U.K. Klaning

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Reaction Paths

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Silanes and germanes as free-radical reducing agents: an ab initio study of hydrogen atom transfer from some trialkylsilanes and germanes to alkyl radicals

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a707692d ◽

1998 ◽

pp. 591-602 ◽

Cited By ~ 5

Author(s):

Dainis Dakternieks ◽

David J. Henry ◽

Carl H. Schiesser

Keyword(s):

Free Radical ◽

Hydrogen Atom ◽

Ab Initio ◽

Reducing Agents ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Ab Initio Study ◽

Alkyl Radicals

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Equilibria in Free-Radical Chemistry: An Ab Initio Study of Hydrogen Atom Transfer Reactions between Silyl, Germyl, and Stannyl Radicals and Their Hydrides

Organometallics ◽

10.1021/om9709906 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1079-1084 ◽

Cited By ~ 7

Author(s):

Dainis Dakternieks ◽

David J. Henry ◽

Carl H. Schiesser

Keyword(s):

Free Radical ◽

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Ab Initio Study ◽

Radical Chemistry ◽

Atom Transfer Reactions ◽

Free Radical Chemistry

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Experimental and Multireference ab Initio Investigations of Hydrogen-Atom-Transfer Reactivity of a Mononuclear MnIV-oxo Complex

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b01761 ◽

2019 ◽

Vol 58 (20) ◽

pp. 13902-13916 ◽

Cited By ~ 6

Author(s):

Derek B. Rice ◽

Allyssa A. Massie ◽

Timothy A. Jackson

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Atom Transfer

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Ab initio vibrational levels for HO2 and vibrational splittings for hydrogen atom transfer

The Journal of Chemical Physics ◽

10.1063/1.468372 ◽

1994 ◽

Vol 101 (8) ◽

pp. 6766-6775 ◽

Cited By ~ 16

Author(s):

V. J. Barclay ◽

Christopher E. Dateo ◽

I. P. Hamilton

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Vibrational Levels

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Photoinduced Hydrogen Atom Transfer of Free-Base Porphin

The Journal of Physical Chemistry A ◽

10.1021/jp993910f ◽

2000 ◽

Vol 104 (19) ◽

pp. 4549-4552 ◽

Cited By ~ 8

Author(s):

Kiet A. Nguyen ◽

Ruth Pachter

Keyword(s):

Hydrogen Atom ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Free Base

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Barrier heights for hydrogen atom transfer reactions: evaluation of ab initio molecular orbital methods for the degenerate exchange hydroxyl radical + water .fwdarw. H2O + .bul.OH

The Journal of Physical Chemistry ◽

10.1021/j100188a021 ◽

1992 ◽

Vol 96 (9) ◽

pp. 3662-3669 ◽

Cited By ~ 23

Author(s):

Asiri A. Nanayakkara ◽

Gabriel G. Balint-Kurti ◽

Ian H. Williams

Keyword(s):

Hydrogen Atom ◽

Hydroxyl Radical ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Barrier Heights ◽

Atom Transfer Reactions

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On the mechanism of “polarity reversal catalysis”—an ab initio study of hydrogen atom transfer between silane and methylthiyl radicals

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a807037g ◽

1998 ◽

pp. 2329-2332 ◽

Cited By ~ 8

Author(s):

Carl H. Schiesser ◽

Melissa A. Skidmore

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Polarity Reversal ◽

Atom Transfer ◽

Ab Initio Study

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