Ab Initio Calculations of the17O NMR Chemical Shift of Hydronium and Dihydroxonium Ions in Their Fluoroborates:  Comparison with Experiment

Dan Fǎrcaşiu; Dan Hâncu

doi:10.1021/jp9831132

Ab Initio Calculations of the17O NMR Chemical Shift of Hydronium and Dihydroxonium Ions in Their Fluoroborates: Comparison with Experiment

The Journal of Physical Chemistry A ◽

10.1021/jp9831132 ◽

1999 ◽

Vol 103 (6) ◽

pp. 754-761 ◽

Cited By ~ 3

Author(s):

Dan Fǎrcaşiu ◽

Dan Hâncu

Keyword(s):

Chemical Shift ◽

Ab Initio Calculations ◽

Ab Initio ◽

Nmr Chemical Shift ◽

Comparison With Experiment

Some Recent Ab Initio Calculations of the NMR Chemical Shift

Annual Reports on NMR Spectroscopy - Annual Reports on NMR Spectroscopy Volume 21 ◽

10.1016/s0066-4103(08)60121-0 ◽

1989 ◽

pp. 51-97 ◽

Cited By ~ 30

Author(s):

D.B. Chesnut

Keyword(s):

Chemical Shift ◽

Ab Initio Calculations ◽

Ab Initio ◽

Nmr Chemical Shift

ChemInform Abstract: Ab initio Calculations of the NMR Chemical Shift

ChemInform ◽

10.1002/chin.199722295 ◽

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 ◽

10.1002/chin.199106366 ◽

2010 ◽

Vol 22 (6) ◽

pp. no-no

Author(s):

D. B. CHESNUT

Keyword(s):

Chemical Shift ◽

Ab Initio Calculations ◽

Ab Initio ◽

Nmr Chemical Shift

Electronic properties of para-substituted thiophenols and disulfides from 13C NMR spectroscopy and ab initio calculations: relations to the Hammett parameters and atomic chargesElectronic supplementary information (ESI) available: all characterization data are tabulated in Table S1. A figure showing the dependence of the natural charge of the C1 atom of the disulfides on the 13C NMR chemical shift is also provided. See http://www.rsc.org/suppdata/nj/b3/b300048f/

New Journal of Chemistry ◽

10.1039/b300048f ◽

2003 ◽

Vol 27 (7) ◽

pp. 1115 ◽

Cited By ~ 25

Author(s):

Raghvendra S. Sengar ◽

Victor N. Nemykin ◽

Partha Basu

Keyword(s):

Nmr Spectroscopy ◽

Chemical Shift ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Properties ◽

13C Nmr ◽

13C Nmr Spectroscopy ◽

Supplementary Information ◽

Nmr Chemical Shift ◽

Hammett Parameters

Ab initio calculations of the NMR chemical shift

Progress in Nuclear Magnetic Resonance Spectroscopy ◽

10.1016/s0079-6565(96)01029-1 ◽

1996 ◽

Vol 29 (3-4) ◽

pp. 229-278 ◽

Cited By ~ 170

Author(s):

Angel C. de Dios

Keyword(s):

Chemical Shift ◽

Ab Initio Calculations ◽

Ab Initio ◽

Nmr Chemical Shift

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

Journal of the American Chemical Society ◽

10.1021/ja00070a032 ◽

1993 ◽

Vol 115 (17) ◽

pp. 7833-7838 ◽

Cited By ~ 82

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

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

10.1063/1.3108368 ◽

2009 ◽

Cited By ~ 2

Author(s):

Satoshi Yokojima ◽

Qi Gao ◽

Shinichiro Nakamura ◽

Dong-Qing Wei ◽

Xi-Jun Wang

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbitals ◽

Nmr Chemical Shift ◽

Chemical Shift Calculations

How Does the 31P NMR Chemical Shift Change with Phosphorus Bond Length? an Ab Initio NMR Study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509908546329 ◽

1999 ◽

Vol 144 (1) ◽

pp. 653-654 ◽

Cited By ~ 1

Author(s):

Alk Dransfeld ◽

D. B. Chesnut

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Bond Length ◽

31P Nmr ◽

Chemical Shift Change ◽

Nmr Chemical Shift ◽

Nmr Study ◽

Shift Change

NMR Chemical-Shift Anomaly and Bonding in Piano-Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT Study

Chemistry - A European Journal ◽

10.1002/chem.19960020317 ◽

1996 ◽

Vol 2 (3) ◽

pp. 348-358 ◽

Cited By ~ 17

Author(s):

Martin Kaupp

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Dft Study ◽

Nmr Chemical Shift

Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

The Journal of Physical Chemistry C ◽

10.1021/jp411751c ◽

2014 ◽

Vol 118 (7) ◽

pp. 3644-3650 ◽

Cited By ~ 15

Author(s):

V. V. Atuchin ◽

V. V. Kaichev ◽

I. V. Korolkov ◽

A. A. Saraev ◽

I. B. Troitskaia ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Vacancy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Comparison With Experiment