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CH2CClCN |
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Chlorine
and Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
2-Chloroacrylonitrile |
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Calculation of the chlorine and
nitrogen nqcc's in 2-chloroacrylonitrile was made on a molecular
structure derived by MP2/aug-cc-pVTZ optimization with empirically
corrected bond lengths. These nqcc's are compared in Tables 1-4
with the experimental values of Kisiel and Pszczólkowski
[1]. Structure parameters are given in Table 5. |
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Subscripts a,b,c refer to the
principal axes of the inertia tensor, subscripts x,y,z to the principal
axes of the nqcc tensor. The nqcc y-axis is chosen coincident
with the inertia c-axis, these are perpendicular to the plane of the
molecule. Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental diagonal nqcc's
(percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the model for calculation of
the nqcc's. |
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Table 1. 35Cl nqcc's in CH2CClCN
(MHz). |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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31.78 |
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31.8093(13) |
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Xbb |
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- 2.82 |
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- 3.1730(16) |
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Xcc |
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34.60 |
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34.9823(16) |
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|Xab| |
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57.53 |
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57.173(12) |
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RMS |
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0.30 (1.3 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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42.02 |
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41.447(12) |
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Xyy |
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34.60 |
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34.982(2) |
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Xzz |
- |
76.63 |
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76.430(12) |
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ETA |
- |
0.097 |
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0.0846(2) |
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Øz,a |
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37.94 |
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37.970(2) |
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Øa,CCl |
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38.87 |
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Øz,CCl |
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0.94 |
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Table 2. 37Cl nqcc's in CH2CClCN
(MHz). |
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Calc. |
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Expt. [1] |
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37Cl |
Xaa |
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26.60 |
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26.6099(25) |
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Xbb |
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- 0.67 |
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- 0.9497(35) |
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Xcc |
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27.27 |
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27.5596(35) |
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|Xab| |
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44.92 |
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44.70(15) |
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RMS |
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0.23 (1.6 %) |
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RSD |
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0.44 (1.1 %) |
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Xxx |
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33.12 |
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32.73(15) |
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Xyy |
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27.27 |
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27.56(1) |
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Xzz |
- |
60.39 |
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60.29(15) |
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ETA |
- |
0.097 |
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0.086(2) |
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Øz,a |
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36.95 |
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36.99 |
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Øa,CCl |
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37.89 |
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Øz,CCl |
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0.94 |
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Table 3. Nitrogen nqcc's
in CH2C35ClCN
(MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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3.069 |
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3.0609(19) |
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Xbb |
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1.044 |
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1.0228(20) |
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Xcc |
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2.025 |
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2.0380(20) |
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|Xab| |
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2.638 |
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2.611(12) |
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RMS |
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0.015 (0.73 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.332 |
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2.296(10) |
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Xyy |
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2.025 |
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2.038(2) |
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Xzz |
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4.357 |
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4.336(10) |
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ETA |
- |
0.070 |
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0.060(2) |
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Øz,a |
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26.03 |
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25.99(7) |
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Øa,CN |
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26.67 |
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Øz,CN |
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0.64 |
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Table 4. Nitrogen nqcc's
in CH2C37ClCN
(MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.977 |
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2.9691(33) |
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Xbb |
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0.952 |
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0.9329(33) |
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Xcc |
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2.025 |
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2.0362(33) |
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|Xab| |
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2.707 |
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RMS |
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0.013 (0.68 %) |
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RSD |
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0.030 (1.3 %) |
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| Table 5. CH2CClCN.
Structure parameters (Å and degrees). MP2/aug-cc-pVTZ opt with empirically corrected
bond lengths. Hc and Ht are with
respect to Cl. N tilts toward Cl. |
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C(1)Cl |
1.7256 |
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C=C |
1.3321 |
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C(1)C |
1.4307 |
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CN |
1.1580 |
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C=CCl |
122.48 |
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C=CC |
122.80 |
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C(1)CN |
179.74 |
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C(2)Hc |
1.0791 |
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C(2)Ht |
1.0800 |
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CCHc |
120.70 |
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CCHt |
119.34 |
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[1] Z.Kisiel and
L.Pszczólkowski, J.Mol.Spectrosc. 184,215(1997). |
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T.K.Avirah, T.B.Malloy, and R.L.Cook,
J.Mol.Struct. 26,267(1975): Cl nqcc's. |
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CH2CHCN |
CH2C(CN)2 |
CH2CHCl |
CH2CCl2 |
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Table of Contents |
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Molecules/Chlorine |
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Molecules/Nitrogen |
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CH2CClCN.html |
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Last
Modified 3 Jan 2007 |
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