Nondegenerate equilibrium in (2-propyl)cycloalkyl cations. Comparison of (2-propyl)cyclopentyl and (2-propyl)cyclohexyl cation using 13C NMR spectroscopy, equilibrium isotope effects and quantum chemical calculationsElectronic supplementary information (ESI) available: redundant coordinates for structures 1A, 1B, 1TS, 2A, 2B1, 2B2 and 2TS; van't Hoff plot for equilibrium 1A ⇋ 1B. See http://www.rsc.org/suppdata/p2/b1/b107756b/

2001 ◽  
pp. 106-113
Keyword(s):  
Nmr Spectroscopy ◽  
13C Nmr ◽  
Quantum Chemical ◽  
Isotope Effects ◽  
13C Nmr Spectroscopy ◽  
Supplementary Information ◽  
Hoff Plot ◽  
Cyclohexyl Cation

Organoboranes and tetraorganoborates studied by 11B and 13C NMR spectroscopy and DFT calculations

2015 ◽  
Vol 70 (6) ◽  
pp. 421-424 ◽  
Author(s):  
Bernd Wrackmeyer
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
13C Nmr ◽  
Quantum Chemical ◽  
13C Nmr Spectroscopy ◽  
Coupling Constants ◽  
Line Widths ◽  
Nmr Signals ◽  
C Nmr ◽  
Extract Information

AbstractCare should be taken on recording the sometimes elusive 13C NMR signals for boron-bonded carbon atoms, since it is easy to extract information about coupling constants 1J(13C,11B) by measuring the respective line widths of 13C(B-C) and 11B NMR signals. This information can be confirmed by quantum-chemical calculations [B3LYP (6-311+G(d,p) level of theory] of nJ(13C,11B) in organoboranes and tetraorganoborates. For the latter, the signs for n = 2, 3, 4 were experimentally determined.

Determination of isotope effects on acid–base equilibria by 13C NMR spectroscopy

1997 ◽  
pp. 445-450 ◽  
Author(s):  
Tonis Pehk ◽  
Ene Kiirend ◽  
Endel Lippmaa ◽  
Ulf Ragnarsson ◽  
Leif Grehn
Keyword(s):  
Nmr Spectroscopy ◽  
13C Nmr ◽  
Isotope Effects ◽  
13C Nmr Spectroscopy ◽  
Acid Base

Effects of substituents in the cationic and anionic η3-allylpalladium complexes according to data from 13C NMR spectroscopy and quantum chemical calculations

2009 ◽  
Vol 58 (3) ◽  
pp. 551-558
Author(s):  
E. M. Evstigneeva ◽  
V. R. Flid ◽  
E. N. Bobkova ◽  
M. V. Lomonosov
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
13C Nmr ◽  
Quantum Chemical ◽  
13C Nmr Spectroscopy

scholarly journals (2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol

Molbank ◽  
10.3390/m1140 ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. M1140
Author(s):  
Jack Bennett ◽  
Paul Murphy
Keyword(s):  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
13C Nmr ◽  
Conjugate Addition ◽  
13C Nmr Spectroscopy ◽  
One Pot ◽  
1H And 13C Nmr ◽  
Esi Mass Spectrometry ◽  
The One

(2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol was isolated in 18% after treating the glucose derived (5R,6S,7R)-5,6,7-tris[(triethylsilyl)oxy]nona-1,8-dien-4-one with (1S)-(+)-10-camphorsulfonic acid (CSA). The one-pot formation of the title compound involved triethylsilyl (TES) removal, alkene isomerization, intramolecular conjugate addition and ketal formation. The compound was characterized by 1H and 13C NMR spectroscopy, ESI mass spectrometry and IR spectroscopy. NMR spectroscopy was used to establish the product structure, including the conformation of its tetrahydropyran ring.

Combined High-Resolution Solid-State 1H/13C NMR Spectroscopy and 1H NMR Relaxometry for the Characterization of Kerogen Thermal Maturation

2020 ◽  
Author(s):  
Francesco Panattoni ◽  
Jonathan Mitchell ◽  
Edmund J. Fordham ◽  
Ravinath Kausik ◽  
Clare P. Grey ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
High Resolution ◽  
1H Nmr ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
Thermal Maturation ◽  
Nmr Relaxometry ◽  
1H Nmr Relaxometry

Phase transitions of monoglyceride emulsifier systems and pearlescent effects in cosmetic creams studied by 13C NMR spectroscopy and DSC

2006 ◽  
Vol 290 (1-3) ◽  
pp. 247-255 ◽  
Author(s):  
Cécile Alberola ◽  
Bernhard Blümich ◽  
Detlef Emeis ◽  
Klaus-Peter Wittern
Keyword(s):  
Phase Transitions ◽  
Nmr Spectroscopy ◽  
13C Nmr ◽  
13C Nmr Spectroscopy
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