The 1,2 hydrogen shift as an accompaniment to ring closure and opening: ab initio MO study of thermal rearrangements on the C2H3N potential energy hypersurface

L. L. Lohr; M. Hanamura; K. Morokuma

doi:10.1021/ja00355a003

The 1,2 hydrogen shift as an accompaniment to ring closure and opening: ab initio MO study of thermal rearrangements on the C2H3N potential energy hypersurface

Journal of the American Chemical Society ◽

10.1021/ja00355a003 ◽

1983 ◽

Vol 105 (17) ◽

pp. 5541-5547 ◽

Cited By ~ 26

Author(s):

L. L. Lohr ◽

M. Hanamura ◽

K. Morokuma

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ring Closure ◽

Hydrogen Shift ◽

Thermal Rearrangements ◽

Ab Initio Mo ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

ChemInform Abstract: THE 1,2 HYDROGEN SHIFT AS AN ACCOMPANIMENT TO RING CLOSURE AND OPENING: AB INITIO MO STUDY OF THERMAL REARRANGEMENTS ON THE C2H3N POTENTIAL ENERGY HYPERSURFACE

Chemischer Informationsdienst ◽

10.1002/chin.198348097 ◽

1983 ◽

Vol 14 (48) ◽

Author(s):

L. L. JUN. LOHR ◽

M. HANAMURA ◽

K. MOROKUMA

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ring Closure ◽

Hydrogen Shift ◽

Thermal Rearrangements ◽

Ab Initio Mo ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

Synthesis and thermal reorganisations of iminoaziridines. Ab initio calculations of their transition states, of diazatrimethylenemethanes, and some cyclic members of the C2H4N2 potential-energy hypersurface

Liebigs Annalen ◽

10.1002/jlac.1995199512303 ◽

1995 ◽

Vol 1995 (12) ◽

pp. 2171-2188 ◽

Cited By ~ 6

Author(s):

Helmut Quast ◽

Sven Aldenkortt ◽

Peter Schäfer ◽

Edeltraud Schmitt ◽

Ernst-Ulrich Würthwein

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transition States ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

On the C2H2l+potential energy hypersurface. An ab initio study

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39950000143 ◽

1995 ◽

pp. 143-144 ◽

Cited By ~ 2

Author(s):

Pedro J. Campos ◽

Miguel A. Rodríguez

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ab Initio Study ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system

The Journal of Chemical Physics ◽

10.1063/1.468023 ◽

1994 ◽

Vol 101 (10) ◽

pp. 8945-8954 ◽

Cited By ~ 42

Author(s):

Yukio Yamaguchi ◽

Claude A. Richards ◽

Henry F. Schaefer

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Ab Initio Study ◽

State Potential ◽

High Level ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

Ab initio study on the potential energy hypersurface of FC(O)O+

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01474-1 ◽

1997 ◽

Vol 265 (3-5) ◽

pp. 521-526 ◽

Cited By ~ 3

Author(s):

Joseph S. Francisco

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ab Initio Study ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

ChemInform Abstract: Synthesis and Thermal Reorganizations of Iminoaziridines. Ab initio Calculations of Their Transition States, of Diazatrimethylenemethanes, and Some Cyclic Members of the C2H4N2 Potential-Energy Hypersurface.

ChemInform ◽

10.1002/chin.199614043 ◽

2010 ◽

Vol 27 (14) ◽

pp. no-no

Author(s):

H. QUAST ◽

S. ALDENKORTT ◽

P. SCHAEFER ◽

E. SCHMITT ◽

E.-U. WUERTHWEIN

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transition States ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

An ab initio study of the unimolecular decomposition mechanism of formamidine. 4-31G Characterization of potential energy hypersurface

International Journal of Quantum Chemistry ◽

10.1002/qua.560400111 ◽

1991 ◽

Vol 40 (1) ◽

pp. 127-137 ◽

Cited By ~ 4

Author(s):

Juan Andrés ◽

Jiría Krechl ◽

Miguel Carda ◽

Estanislao Silla

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Decomposition Mechanism ◽

Ab Initio Study ◽

Unimolecular Decomposition ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

AB INITIO STUDIES OF ION-MOLECULE REACTIONS. THE N2O+(a4A") POTENTIAL ENERGY HYPERSURFACE FOR THE O+(N2, N)NO+REACTION

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1979739 ◽

1979 ◽

Vol 40 (C7) ◽

pp. C7-79-C7-80 ◽

Cited By ~ 2

Author(s):

Darrel G. Hopper

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ion Molecule Reactions ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text

An Exhaustive Conformational Analysis ofN-Acetyl-l-cysteine-N-methylamide. Identification of the Complete Set of Interconversion Pathways on the ab Initio and DFT Potential Energy Hypersurface

The Journal of Physical Chemistry A ◽

10.1021/jp0460386 ◽

2005 ◽

Vol 109 (5) ◽

pp. 874-884 ◽

Cited By ~ 11

Author(s):

J. A. Bombasaro ◽

M. A. Zamora ◽

H. A. Baldoni ◽

R. D. Enriz

Keyword(s):

Potential Energy ◽

Conformational Analysis ◽

Ab Initio ◽

Complete Set ◽

Energy Hypersurface ◽

Ab Initio And Dft ◽

Potential Energy Hypersurface

Download Full-text

Computation of the methane–water potential energy hypersurface via ab initio methods

The Journal of Chemical Physics ◽

10.1063/1.1385369 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2550-2559 ◽

Cited By ~ 48

Author(s):

Zhitao Cao ◽

Jefferson W. Tester ◽

Bernhardt L. Trout

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Water Potential ◽

Ab Initio Methods ◽

Energy Hypersurface ◽

Potential Energy Hypersurface

Download Full-text