NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

2008 ◽  
Vol 112 (12) ◽  
pp. 2640-2647 ◽  
Author(s):  
Rosa E. Bulo ◽  
Christoph R. Jacob ◽  
Lucas Visscher
Keyword(s):  
Solvent Shifts

Nuclear magnetic resonance solvent shifts of xenon. A test of the reaction field model

1981 ◽  
Vol 85 (25) ◽  
pp. 3772-3775 ◽  
Author(s):  
Thomas R. Stengle ◽  
Nicholas V. Reo ◽  
Kenneth L. Williamson
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Field Model ◽  
Reaction Field ◽  
Solvent Shifts ◽  
Nuclear Magnetic

Benzene solvent induced shifts of the proton magnetic resonance spectra of some benzene derivatives. Importance of charge effects

1970 ◽  
Vol 48 (18) ◽  
pp. 2885-2895 ◽  
Author(s):  
R. Wasylishen ◽  
T. Schaefer ◽  
R. Schwenk
Keyword(s):  
Magnetic Resonance ◽  
Linear Correlation ◽  
Proton Magnetic Resonance ◽  
Steric Effects ◽  
Benzene Derivatives ◽  
Charge Effects ◽  
Solvent Shift ◽  
Solvent Shifts ◽  
Substituent Constants ◽  
Magnetic Resonance Spectra

The benzene solvent shifts of the proton magnetic resonance spectra of numerous polysubstituted benzene derivatives are measured with respect to cyclohexane as reference solvent. For many of these compounds, an additive scheme can be devised in which the effect of a substituent, X, on the solvent shift, Δ, of a proton is given by Δix so that Δ = Σx, Σi Δix where i = ortho, meta, or para. There is a linear correlation of Δmx or Δpx with Taft's substituent constants σm0 and σp0. It is suggested that charge effects are much more important than steric effects in determining both the magnitude and sign of Δ.

Solvent shifts and excited‐state potentials in rare‐gas mixtures

1974 ◽  
Vol 60 (7) ◽  
pp. 2800-2802 ◽  
Author(s):  
Michael J. Saxton ◽  
J. M. Deutch
Keyword(s):  
Excited State ◽  
Gas Mixtures ◽  
Rare Gas ◽  
Solvent Shifts

Temperaturabhängigkeit der statischen Dielektrizitätskonstante und des optischen Brechungsindexes von Flüssigkeiten

1975 ◽  
Vol 30 (3) ◽  
pp. 287-291 ◽  
Author(s):  
I. Gryczyński ◽  
A. Kawski
Keyword(s):  
Dielectric Constant ◽  
Refractive Index ◽  
Dipole Moment ◽  
Dipole Moments ◽  
Mixed Solvents ◽  
Temperature Changes ◽  
Temperature Dependences ◽  
Solvent Shifts ◽  
Pure And Mixed Solvents ◽  
Good Agreement

A variation of the temperature changes the static dielectric constant (ε) and the refractive index (n) of solvents and, in conjunction with the measurement of solvent shifts of absorption and fluorescence maxima, allows the investigation of dipole moment changes of solutes in the excited state. For this purpose, investigations of the temperature dependences of ε and n of some pure and mixed solvents of different polarities have been made. It is found that the excited dipole moments of indole, 1,2-dimethylindole, 2,3-dimethylindole and tryptophan obtained from the shifts of the fluorescence maxima in mixed solvents at high temperatures are in good agreement with those obtained in other ways.

Factor analysis of solvent shifts in proton magnetic resonance

1970 ◽  
Vol 74 (26) ◽  
pp. 4537-4542 ◽  
Author(s):  
Edmund R. Malinowski ◽  
Paul H. Weiner ◽  
Alan R. Levinstone
Keyword(s):  
Factor Analysis ◽  
Magnetic Resonance ◽  
Proton Magnetic Resonance ◽  
Solvent Shifts

Temperature dependence of proton magnetic resonance solvent shifts. 3,5-Dichlorosalicylaldehyde in carbon tetrachloride and benzene

1968 ◽  
Vol 46 (19) ◽  
pp. 3110-3112 ◽  
Author(s):  
G. Kotowycz ◽  
T. Schaefer
Keyword(s):  
Carbon Tetrachloride ◽  
Temperature Dependence ◽  
Proton Magnetic Resonance ◽  
Benzene Solution ◽  
Chemical Shifts ◽  
Relative Temperature ◽  
Proton Shift ◽  
Solvent Shifts ◽  
Solvent Molecules ◽  
Proton Chemical Shifts

The ring proton chemical shifts of 3,5-dichlorosalicylaldehyde as a function of temperature in carbon tetrachloride and benzene solutions indicate that if there is association with solvent molecules in benzene solution, then there is also association with carbon tetrachloride solvent molecules. The aldehydic proton shift shows a much smaller (relative) temperature dependence in the carbon tetrachloride solution.

Sign in / Sign up

Export Citation Format

Share Document