Proton chemical shifts and pi-electron densities in substituted benzenes

1967 ◽  
Vol 65 (6) ◽  
pp. 353-360
Author(s):  
C. R. Kanekar ◽  
G. Govil ◽  
C. L. Khetrapal
Keyword(s):  
Chemical Shifts ◽  
Electron Densities ◽  
Substituted Benzenes ◽  
Proton Chemical Shifts

Elektronendichte und chemische Verschiebung der Styryldiazin- und Diazaphenanthrenprotonen / Electrondensity and Proton Chemical Shift of Styryldiazines and Diazaphenanthrenes

1972 ◽  
Vol 27 (2) ◽  
pp. 310-319
Author(s):  
H.-H. Perkampus ◽  
Th. Bluhm ◽  
J. Knop
Keyword(s):  
Ring Current ◽  
Chemical Shifts ◽  
Lone Pair ◽  
Current Effect ◽  
Electron Densities ◽  
Paramagnetic Effect ◽  
Nitrogen Lone Pair ◽  
Chemische Verschiebung ◽  
Lone Pair Electrons ◽  
Proton Chemical Shifts

AbstractProton chemical shifts in styryldiazines and diazaphenanthrenes linearly correlate with SCF-π-electron densities of the attached carbon atom and with the electron densities of the hydrogen atom (calculated by the CNDO/2 method). The observed deviations from linearity are discussed in terms of ring current effect, steric effects and the paramagnetic effect of the nitrogen lone pair electrons. An appreciable weakening of ring current is found for diazaphenanthrenes with two adjacent N-atoms. Under the same condition the paramagnetic effect on ortho-hydrogens is increased.

Proton chemical shifts and electron densities

1962 ◽  
Vol 34 ◽  
pp. 18 ◽  
Author(s):  
B. P. Dailey ◽  
Albert Gawer ◽  
W. C. Neikam
Keyword(s):  
Chemical Shifts ◽  
Electron Densities ◽  
Proton Chemical Shifts

Proton chemical shifts and ?-electron densities

1968 ◽  
Vol 9 (4) ◽  
pp. 540-544
Author(s):  
R. M. Aminova ◽  
I. D. Morozova
Keyword(s):  
Chemical Shifts ◽  
Electron Densities ◽  
Proton Chemical Shifts

CNDO/2 Electron Densities and Proton Chemical Shifts

1971 ◽  
Vol 49 (10) ◽  
pp. 1779-1781 ◽  
Author(s):  
John F. Sebastian ◽  
John R. Grunwell
Keyword(s):  
Linear Dependence ◽  
Chemical Shifts ◽  
Electron Densities ◽  
Proton Chemical Shifts

An approximate linear dependence of the proton shifts on the CNDO/21 calculated electron densities on hydrogen for C5H5−, C6H6, C7H7+, C5H5NH+, and C6H5CH2− has been found. The significance and limitations of the correlation are discussed.

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