Ab Initio Calculations of17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity

2004 ◽  
Vol 108 (27) ◽  
pp. 5851-5863 ◽  
Author(s):  
Roger A. Klein ◽  
Benedetta Mennucci ◽  
Jacopo Tomasi
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
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

Accurate ab initio calculations of O–H⋯O and O–H⋯−O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances

2015 ◽  
Vol 13 (33) ◽  
pp. 8852-8868 ◽  
Author(s):  
Michael G. Siskos ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Bond Lengths ◽  
Sensitive Measure ◽  
Proton Chemical Shifts

Ab initio calculations of O–H⋯O and O–H⋯−O 1H chemical shifts provide accurate electronic description of hydrogen bonding and sensitive measure of hydrogen bond lengths.

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

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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