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C3H5CH2Cl |
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Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in (Chloromethyl)cyclopropane
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Complete nqcc tensors were determined by Heineking et al. [1] for both 35Cl and 37Cl in (chloromethyl)cyclopropane. |
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Calculation of the
nqcc's was made here on a structure obtained by
MP2/6-311+G(d,p)
optimization.
These are compared with the experimental nqcc's in Tables 1 and 2. Structure parameters are
given in Table 3, atomic coordinates in Table 4, and rotational
constants in Table 5. |
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In Tables 1 and 2, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation of
the B1LYP/TZV(3df,2p) model for calculation of the nqcc's. |
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Table 1. 35Cl
nqcc's in (Chloromethyl)cyclopropane (MHz). Calculation was made on the MP2/6-311+G(d,p) optimized structure. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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37.50 |
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37.4790(10) |
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Xbb |
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4.23 |
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4.2550 |
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Xcc |
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33.27 |
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33.2240 |
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Xab * |
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48.29 |
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47.81(14) |
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Xac * |
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12.26 |
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11.15(66) |
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Xbc * |
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- 8.45 |
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- 7.91(13) |
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RMS |
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0.03 (0.12 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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35.23 |
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34.72(37) |
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Xyy |
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36.07 |
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35.86(30) |
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Xzz |
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71.30 |
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70.57(12) |
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ETA |
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0.012 |
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Øz,CCl |
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0.73 |
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* The algebraic signs of the
off-diagonal components depend on the orientation of the molecule
with respect to the positive/negative sense of the a,b,c axes. Here, the algebraic signs correspond
to the atomic a,b,c coordinates given in Table 4. |
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Table 2. 37Cl
nqcc's in (Chloromethyl)cyclopropane (MHz). Calculation was made on the MP2/6-311+G(d,p) optimized structure. |
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Calc. |
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Expt. [1] |
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37Cl |
Xaa |
- |
29.78 |
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29.7584(11) |
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Xbb |
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3.55 |
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3.5684 |
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Xcc |
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26.22 |
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26.1900 |
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Xab * |
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37.92 |
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37.48(20) |
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Xac * |
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9.66 |
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9.22(92) |
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Xbc * |
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- 6.62 |
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- 6.17(18) |
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RMS |
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0.02 (0.13 %) |
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RSD |
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0.44 (1.1 %) |
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Xxx |
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27.76 |
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27.21(44) |
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Xyy |
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28.43 |
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28.29(36) |
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Xzz |
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56.19 |
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55.50(12) |
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ETA |
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0.012 |
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Øz,CCl |
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0.73 |
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| Table 3. Heavy atom structure parameters, MP2/6-311+G(d,p) ropt (Å
and degrees). Complete molecular structure parameters are given here in Z-matrix format. |
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C(1)C(2) |
1.5059 |
| C(2)C(3) |
1.5126 |
| C(3)C(1) |
1.5129 |
| C(1)C(9) |
1.4966 |
| C(9)Cl |
1.7929 |
| C(3)C(1)C(2) |
60.14 |
| C(1)C(2)C(3) |
60.16 |
| C(2)C(3)C(1) |
59.70 |
| C(2)C(1)C(9) |
119.22 |
| C(1)C(9)Cl |
111.08 |
| H(4)C(1)C(9)Cl |
62.93 |
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| Table 4. (Chloromethyl)cyclopropane. Atomic coordinates, ropt. 35Cl species. |
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a (Å) |
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b (Å) |
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c (Å) |
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C(1) |
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0.8702 |
- |
0.1631 |
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0.4828 |
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C(2) |
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1.6194 |
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0.9594 |
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0.1853 |
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C(3) |
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2.2603 |
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0.4052 |
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0.0630 |
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H(4) |
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0.7729 |
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0.1092 |
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1.5630 |
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H(5) |
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1.9977 |
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1.7582 |
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0.4412 |
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H(6) |
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1.2764 |
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1.2656 |
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1.1681 |
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H(7) |
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2.3485 |
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1.0000 |
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0.9661 |
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H(8) |
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3.0665 |
- |
0.5307 |
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0.6502 |
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C(9) |
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0.2910 |
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0.7890 |
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0.2241 |
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H(10) |
- |
0.4973 |
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1.7923 |
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0.1527 |
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H(11) |
- |
0.1042 |
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0.8353 |
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1.2992 |
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Cl |
- |
1.7855 |
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0.1724 |
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0.0144 |
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| Table 5. (Chloromethyl)cyclopropane. Rotational constants (MHz). 35Cl species. |
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Calc., ropt |
Expt. [1] |
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A |
11 805.1 |
11 745.68188(35) |
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B |
2 046.8 |
2 047.29551(15) |
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C |
1 887.6 |
1 886.44039(11) |
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[1] N.Heineking, J.-U.Grabow, and I.Merke, J.Mol.Struct. 612,231(2002). |
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M.A.Mohammadi and W.V.F.Brooks, J.Mol.Spectrosc. 73,347(1978).
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(Chloromethyl)oxirane |
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Table of Contents |
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Molecules/Chlorine |
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cycC3H5CH2Cl.html |
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Last
Modified 22 Jan 2006 |
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