Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems

2018 ◽  
Vol 20 (7) ◽  
pp. 4732-4738 ◽  
Author(s):  
Dandan Ma ◽  
Haisheng Ren ◽  
Jianyi Ma
Keyword(s):  
Quantum Mechanics ◽  
Transition State ◽  
Transition States ◽  
Theoretical Work ◽  
Spectroscopic Characterization ◽  
Isotopic Substitution ◽  
Positive Evidence ◽  
Characterization Model

This theoretical work gives positive evidence for the spectroscopic characterization model of the isomerization transition state reported by Fieldet al., and we find that isotopic substitution can solve the problem of the accidental failure of Field's model.

scholarly journals Spectroscopic characterization of isomerization transition states

Science ◽  
2015 ◽  
Vol 350 (6266) ◽  
pp. 1338-1342 ◽  
Author(s):  
J. H. Baraban ◽  
P. B. Changala ◽  
G. C. Mellau ◽  
J. F. Stanton ◽  
A. J. Merer ◽  
...  
Keyword(s):  
Transition States ◽  
Spectroscopic Characterization

Topological aspects of chemical reactivity. On the possible use of similarity index in characterizing the transition state structure in concerted pericyclic reactions

1987 ◽  
Vol 52 (6) ◽  
pp. 1375-1385
Author(s):  
Robert Ponec
Keyword(s):  
Transition State ◽  
Chemical Reactivity ◽  
Transition States ◽  
Similarity Index ◽  
Pericyclic Reactions ◽  
State Structure ◽  
Transition State Structure ◽  
Topological Similarity

The use of the topological similarity index as a simple means for classification and characterization of the structure of the transition states in concerted pericyclic reactions is discussed. The suggested formulation makes it possible to bring a quantitative aspects into the empirical Dewar's classification of transition states in terms of aromaticity and/or antiaromaticity.

SPECTROSCOPIC CHARACTERIZATION OF ISOMERIZATION TRANSITION STATES

2016 ◽  
Author(s):  
Joshua Baraban ◽  
Robert Field ◽  
Anthony Merer ◽  
John Stanton ◽  
Georg Mellau ◽  
...  
Keyword(s):  
Transition States ◽  
Spectroscopic Characterization

Spectroscopic Characterization of Bacteriorhodopsin's L-intermediate in 3D Crystals Cooled to 170 K¶

2001 ◽  
Vol 74 (6) ◽  
pp. 794 ◽  
Author(s):  
Antoine Royant ◽  
Karl Edman ◽  
Thomas Ursby ◽  
Eva Pebay-Peyroula ◽  
Ehud. M. Landau ◽  
...  
Keyword(s):  
Spectroscopic Characterization
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