A Review of Ab Initio Calculations on Proton Transfer in Zeolites

2001 ◽  
pp. 137-178
Author(s):  
Marcel Allavena ◽  
David White
Keyword(s):  
Proton Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio

Zinc's Affect on Proton Transfer between Imidazole and Acetate Predicted by ab Initio Calculations

2000 ◽  
Vol 104 (28) ◽  
pp. 6662-6667 ◽  
Author(s):  
Jamal El Yazal ◽  
Rachel R. Roe ◽  
Yuan-Ping Pang
Keyword(s):  
Proton Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals 13C and15N NMR shieldings of 1,2,4-diazaphospholes in the solid state and in solution

2001 ◽  
Vol 15 (1) ◽  
pp. 27-32 ◽  
Author(s):  
R.M. Claramunt ◽  
C. López ◽  
A. Schmidpeter ◽  
A. Willhalm ◽  
J. Elguero ◽  
...  
Keyword(s):  
Solid State ◽  
Proton Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Crystals ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Cyclic Dimer ◽  
X Ray ◽  
The Absolute

The solid state13C and15N CPMAS NMR spectra of 3,5-di-tert-butyl-1,2,4-diazaphosphole4and 3,5-diphenyl-1,2,4-diazaphosphole5have been recorded. The X-ray structure of the first compound was already known (it is a cyclic dimer with localized N–H protons) while the structure of the second cannot be determined due to the difficulty to grow suitable single crystals. NMR results pointed out that4is a “classical” compound while5is probably a tetramer showing Intermolecular Solid-State Proton Transfer (ISSPT). GIAO/ab initio calculations have been carried out to estimate the absolute1H,13C and15N shieldings. The agreement with the experimental chemical shifts is good enough to assign the signals of carbons C-3 and C-5.

Accounting for Environmental Effects in ab Initio Calculations of Proton Transfer Barriers

2000 ◽  
Vol 104 (35) ◽  
pp. 8283-8289 ◽  
Author(s):  
Markus A. Lill ◽  
Michael C. Hutter ◽  
Volkhard Helms
Keyword(s):  
Proton Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Environmental Effects
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