Proton NMR chemical shift and intrinsic acidity of hydroxyl groups. Ab initio calculations on catalytically active sites and gas-phase molecules

1993 ◽  
Vol 115 (17) ◽  
pp. 7833-7838 ◽  
Author(s):  
Ulrich Fleischer ◽  
Werner Kutzelnigg ◽  
Andreas Bleiber ◽  
Joachim Sauer
Keyword(s):  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Active Sites ◽  
Proton Nmr ◽  
Hydroxyl Groups ◽  
Nmr Chemical Shift ◽  
Gas Phase Molecules ◽  
Catalytically Active

ChemInform Abstract: Ab initio Calculations of the NMR Chemical Shift

ChemInform ◽  
2010 ◽  
Vol 28 (22) ◽  
pp. no-no
Author(s):  
A. C. DE DIOS
Keyword(s):  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nmr Chemical Shift

ChemInform Abstract: Some Recent ab initio Calculations of the NMR Chemical Shift

ChemInform ◽  
2010 ◽  
Vol 22 (6) ◽  
pp. no-no
Author(s):  
D. B. CHESNUT
Keyword(s):  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nmr Chemical Shift

Ab initio calculations of the NMR chemical shift

1996 ◽  
Vol 29 (3-4) ◽  
pp. 229-278 ◽  
Author(s):  
Angel C. de Dios
Keyword(s):  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nmr Chemical Shift

scholarly journals Thermochemical Data for CVD Modeling from Ab initio Calculations

1993 ◽  
Vol 335 ◽  
Author(s):  
Pauline Ho ◽  
Carl F. Melius
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Electronic Structure Calculations ◽  
Thermochemical Data ◽  
Thermochemical Properties ◽  
Gas Phase Molecules ◽  
Self Consistent ◽  
Structure Calculations

AbstractAb initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-NH- F systems is presented, along with preliminary values for some Si-O-C-H species.

Ab Initio Calculations on Sequential Reactions of Nitric Oxide with Titanium Ions in the Gas Phase

2020 ◽  
Vol 124 (25) ◽  
pp. 5194-5203
Author(s):  
Zahra Safaei ◽  
Alireza Shayesteh
Keyword(s):  
Nitric Oxide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Sequential Reactions

Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences

ChemMedChem ◽  
2006 ◽  
Vol 1 (11) ◽  
pp. 1197-1199 ◽  
Author(s):  
Srisunder Subramaniam ◽  
Stephen L. Briggs ◽  
Allen D. Kline
Keyword(s):  
Chemical Shift ◽  
Ligand Binding ◽  
Proton Nmr ◽  
Binding Mode ◽  
Nmr Chemical Shift
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