TABLE 23.3 Group (Y) Additive parameters for predicting NMR chemical shifts of alkyl carbon atoms in CDCl3 Base value: CH₁ = -2.3 ppm alpha (a) beta (ẞ) gamma (y) C-Y C-C-Y C-C-C-Y -C-(sp³) 9.1 9.4 -2.5 -CH=CH₂ 20.3 6.8 -2.6 -CH-CHR (cis) 13.4 6.9 -0.3 -CH-CHR (trans) 19.3 7.0 -0.3 -CH=CR₂ 14.4 6.9 -0.3 -C6H5 22.5 8.9 -2.6 -CC-H 5.7 7.4 -2.0 -C=C-R 4.7 7.7 -0.2 -NH₂ 28.7 11.3 -5.2 -NHR 40.9 5.2 -4.3 -NR₂ 36.7 7.6 -4.6 -OH 49.4 10.1 -6.3 O(C=O)CH, 50.9 5.9 -6.2 -OR 57.4 7.2 -5.9 - -6.8 10.9 -1.6 -Br 20.1 10.2 -3.9 -CI 30.0 10.0 -4.6 -F 70.5 7.8 -6.9 -(C=O)OR 20.5 2.3 -2.9 -(C=O)OH 20.5 2.0 -2.9 -(C=O)H 30.3 4.8 -2.9 -(C=O)R 30.0 1.3 -2.7 -(C=O)CH -4.9 -0.4 -2.7
TABLE 23.3 Group (Y) Additive parameters for predicting NMR chemical shifts of alkyl carbon atoms in CDCl3 Base value: CH₁ = -2.3 ppm alpha (a) beta (ẞ) gamma (y) C-Y C-C-Y C-C-C-Y -C-(sp³) 9.1 9.4 -2.5 -CH=CH₂ 20.3 6.8 -2.6 -CH-CHR (cis) 13.4 6.9 -0.3 -CH-CHR (trans) 19.3 7.0 -0.3 -CH=CR₂ 14.4 6.9 -0.3 -C6H5 22.5 8.9 -2.6 -CC-H 5.7 7.4 -2.0 -C=C-R 4.7 7.7 -0.2 -NH₂ 28.7 11.3 -5.2 -NHR 40.9 5.2 -4.3 -NR₂ 36.7 7.6 -4.6 -OH 49.4 10.1 -6.3 O(C=O)CH, 50.9 5.9 -6.2 -OR 57.4 7.2 -5.9 - -6.8 10.9 -1.6 -Br 20.1 10.2 -3.9 -CI 30.0 10.0 -4.6 -F 70.5 7.8 -6.9 -(C=O)OR 20.5 2.3 -2.9 -(C=O)OH 20.5 2.0 -2.9 -(C=O)H 30.3 4.8 -2.9 -(C=O)R 30.0 1.3 -2.7 -(C=O)CH -4.9 -0.4 -2.7
Physical Chemistry
2nd Edition
ISBN:9781133958437
Author:Ball, David W. (david Warren), BAER, Tomas
Publisher:Ball, David W. (david Warren), BAER, Tomas
Chapter15: Introduction To Electronic Spectroscopy And Structure
Section: Chapter Questions
Problem 15.14E: What is the term symbol for the ground state of a Li, b Al,c Sc?
Question
Predict the shift for the carbon indicated by the arrow.
Transcribed Image Text:TABLE 23.3
Group (Y)
Additive parameters for predicting NMR
chemical shifts of alkyl carbon atoms in CDCl3
Base value: CH₁ = -2.3 ppm
alpha (a)
beta (ẞ)
gamma (y)
C-Y
C-C-Y
C-C-C-Y
-C-(sp³)
9.1
9.4
-2.5
-CH=CH₂
20.3
6.8
-2.6
-CH-CHR
(cis)
13.4
6.9
-0.3
-CH-CHR
(trans)
19.3
7.0
-0.3
-CH=CR₂
14.4
6.9
-0.3
-C6H5
22.5
8.9
-2.6
-CC-H
5.7
7.4
-2.0
-C=C-R
4.7
7.7
-0.2
-NH₂
28.7
11.3
-5.2
-NHR
40.9
5.2
-4.3
-NR₂
36.7
7.6
-4.6
-OH
49.4
10.1
-6.3
O(C=O)CH,
50.9
5.9
-6.2
-OR
57.4
7.2
-5.9
-
-6.8
10.9
-1.6
-Br
20.1
10.2
-3.9
-CI
30.0
10.0
-4.6
-F
70.5
7.8
-6.9
-(C=O)OR
20.5
2.3
-2.9
-(C=O)OH
20.5
2.0
-2.9
-(C=O)H
30.3
4.8
-2.9
-(C=O)R
30.0
1.3
-2.7
-(C=O)CH
-4.9
-0.4
-2.7
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