1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Broensted Acid Sites of Zeolite Catalysts: Ab-Initio Calculations

1994 ◽  
Vol 98 (12) ◽  
pp. 3083-3085 ◽  
Author(s):  
Frank Haase ◽  
Joachim Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Acid Sites ◽  
Zeolite Catalysts ◽  
Water Molecules ◽  
Nmr Chemical Shifts

Investigation of solute–solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts

2013 ◽  
Vol 11 (42) ◽  
pp. 7400 ◽  
Author(s):  
Michael G. Siskos ◽  
Vassiliki G. Kontogianni ◽  
Constantinos G. Tsiafoulis ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
1H Nmr ◽  
Solvent Effects ◽  
Chemical Shifts ◽  
Solvent Interactions ◽  
Phenol Compounds ◽  
Nmr Chemical Shifts

Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts

2000 ◽  
Vol 531 (1-3) ◽  
pp. 381-386 ◽  
Author(s):  
R.M Gomila ◽  
D Quiñonero ◽  
A Frontera ◽  
P Ballester ◽  
P.M Deyà
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Zinc Porphyrins

Applicability of the 1H NMR chemical shifts computed by the ab initio/GIAO-HF methodology to the study of geometrical features of Zn-porphyrin dimers

2004 ◽  
Vol 45 (51) ◽  
pp. 9387-9391 ◽  
Author(s):  
Rosa M. Gomila ◽  
Carolina Garau ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pablo Ballester ◽  
...  
Keyword(s):  
Ab Initio ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Geometrical Features ◽  
Porphyrin Dimers

ChemInform Abstract: Ab Initio Calculations of NMR Chemical Shifts

ChemInform ◽  
2008 ◽  
Vol 39 (27) ◽  
Author(s):  
Leah B. Casabianca ◽  
Angel C. de Dios
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts
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