Monohydrated Sulfuric and Phosphoric Acids with Different Hydrogen Atom Orientations: DFT and Ab initio Study

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2012.33.6.1998 ◽

2012 ◽

Vol 33 (6) ◽

pp. 1998-2004 ◽

Author(s):

Maciej Kolaski ◽

Seung-Joo Cho

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Ab Initio Study ◽

Phosphoric Acids

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Ab initio study of the reactions between methane and hydroxyl, hydrogen atom, and triplet oxygen atom

The Journal of Physical Chemistry ◽

10.1021/j100382a030 ◽

1990 ◽

Vol 94 (19) ◽

pp. 7467-7471 ◽

Author(s):

C. Gonzalez ◽

J. J. W. McDouall ◽

H. B. Schlegel

Keyword(s):

Hydrogen Atom ◽

Oxygen Atom ◽

Ab Initio ◽

Ab Initio Study ◽

Hydroxyl Hydrogen Atom ◽

Hydroxyl Hydrogen

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Direct Observation of a Hydrogen Atom Adduct to C-5 in Uracil. A Neutralization-Reionization Mass Spectrometric and ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp011349r ◽

2001 ◽

Vol 105 (36) ◽

pp. 8339-8351 ◽

Author(s):

Erik A. Syrstad ◽

Shetty Vivekananda ◽

František Tureček

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Direct Observation ◽

Mass Spectrometric ◽

Ab Initio Study

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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 ◽

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 ◽

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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 ◽

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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An ab initio study of hydrogen atom abstractions from substituted methanes by substituted methyl radicals

The Journal of Physical Chemistry ◽

10.1021/j100180a056 ◽

1992 ◽

Vol 96 (1) ◽

pp. 298-302 ◽

Author(s):

Gary L. Fox ◽

H. B. Schlegel

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Methyl Radicals ◽

Ab Initio Study

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Designing new free-radical reducing agents: an ab initio study of hydrogen atom transfers from some silacyclopentadienes to methyl radical

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a900468h ◽

1999 ◽

pp. 933-936 ◽

Author(s):

Carl H. Schiesser ◽

Sabina Zahirovic

Keyword(s):

Free Radical ◽

Hydrogen Atom ◽

Ab Initio ◽

Reducing Agents ◽

Ab Initio Study ◽

Methyl Radical ◽

Hydrogen Atom Transfers

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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 ◽

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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Ab initio study on reaction path and rate constant of the hydrogen atom abstraction reaction HNCO+N→NCO+NH

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00255-3 ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 37-46 ◽

Author(s):

Zhen-Feng Xu ◽

Chia-Chung Sun

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constant ◽

Reaction Path ◽

Hydrogen Atom Abstraction ◽

Ab Initio Study ◽

Abstraction Reaction

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Stannanes as free-radical reducing agents: an ab initio study of hydrogen atom transfer from some trialkyltin hydrides to alkyl radicals

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a701822c ◽

1997 ◽

pp. 1665-1670 ◽

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 ◽

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An ab initio study of Se-reacted GaAs(0 0 1) surfaces

Journal of Crystal Growth ◽

10.1016/s0022-0248(97)00696-9 ◽

1998 ◽

Vol 184-185 (1-2) ◽

pp. 80-84 ◽

Author(s):

W Faschinger

Keyword(s):

Ab Initio ◽

Ab Initio Study

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