Isotope Effects in FTIR Difference Spectra of the Photosynthetic Oxygen-Evolving Catalytic Site Determined by ab Initio Calculations on Model Compounds

2001 ◽  
Vol 105 (51) ◽  
pp. 12894-12901 ◽  
Author(s):  
Gad Fischer ◽  
Tom Wydrzynski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Isotope Effects ◽  
Catalytic Site ◽  
Model Compounds ◽  
Difference Spectra ◽  
Photosynthetic Oxygen ◽  
Oxygen Evolving

ChemInform Abstract: Iron-Formaldehyde Interaction: “ab initio” Calculations on the Model Compounds (Fe(CO)4-n(PH3)n(η2-CH2O)) (n = 0, 2, or 4).

ChemInform ◽  
1988 ◽  
Vol 19 (19) ◽  
Author(s):  
M. ROSI ◽  
A. SGAMELLOTTI ◽  
F. TARANTELLI ◽  
C. FLORIANI ◽  
M. F. GUEST
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Model Compounds

scholarly journals Ab Initio Calculations of Deuterium Isotope Effects on Hydrogen and Nitrogen Nuclear Magnetic Shielding in the Hydrated Ammonium Ion.

1992 ◽  
Vol 46 ◽  
pp. 1065-1071 ◽  
Author(s):  
Marianne Munch ◽  
Aage E. Hansen ◽  
Poul Erik Hansen ◽  
Thomas D. Bouman ◽  
Frits Abildgaard ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Isotope Effects ◽  
Ammonium Ion ◽  
Magnetic Shielding ◽  
Deuterium Isotope Effects ◽  
Nuclear Magnetic

Elimination of Molecular Hydrogen and Methane from Collision-Activated Alkoxide Negative Ions in the gas Phase. An ab initio and Isotope Effect Study

1985 ◽  
Vol 38 (8) ◽  
pp. 1197 ◽  
Author(s):  
RN Hayes ◽  
JC Sheldon ◽  
JH Bowie ◽  
DE Lewis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Hydrogen ◽  
Isotope Effects ◽  
Negative Ions ◽  
Kinetic Isotope Effects ◽  
Effect Study ◽  
Negative Ion ◽  
Kinetic Isotope

Ab initio calculations indicate that the collisional induced losses of molecular hydrogen from the ethoxide negative ion and methane from the t- butoxide negative ion to be stepwise processes in which the key intermediates are [H-… MeCHO ] and [Me-…Me2CO] respectively. Deuterium kinetic isotope effects observed for these and other alkoxide negative ions are in accord with the operation of a stepwise reaction.

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