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ClH2CCH=NOH |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in (E)-Chloroacetaldehyde Oxime
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Chlorine nqcc's in (E)-chloroacetaldehyde oxime were determined by Sakaizumi et al. [1], who also derived a partial ro structure. |
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Calculation of the nqcc's was made here
on this structure. The results are compared with the experimental
nqcc's in Table 1. Structure parameters are given in Table 2, atomic coordinates in Table 3. |
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In Tables 1 - 3,
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 nqcc's. RSD is the
calibration residual standard deviation of
the B1LYP/TZV(3df,3p) model for calculation of the chlorine nqcc's. |
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Table 1.
Chlorine
nqcc's in (E)-ClH2CCH=NOH (MHz). Calculation was made on the partial ro structure of Sakaizumi et al. [1]. |
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Calc. |
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Expt. [1]
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35Cl |
Xaa |
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25.20 |
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25.2(73) |
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Xbb |
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11.70 |
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11.7(37) |
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Xcc |
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36.90 |
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36.9(81) |
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Xab* |
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54.68 |
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Xac* |
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7.06 |
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Xbc* |
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- 4.60 |
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RMS |
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0 ! |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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35.78 |
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Xyy |
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38.39 |
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Xzz |
-
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74.17 |
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ETA |
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0.035 |
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Øz,CCl |
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0.21 |
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* Algebraic signs of the off-diagonal nqcc's correspond to the atomic coordinates given in Table 3. |
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| Table 2. (E)-ClH2CCH=NOH Structure parameters, partial ro
[1] (Å and degrees). |
| Point Group: C1 |
# Assumed value. |
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C(2)Cl |
1.790(5) |
| C(2)H(5,6) |
1.091 # |
| C(2)C(3) |
1.511(5) |
| C(3)H(4) |
1.086 # |
| C(3)N |
1.266(5) |
| NO |
1.408 # |
| OH |
0.956 # |
| ClC(2)C(3) |
109.5(3) |
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C(3)C(2)H(5,6) |
111.5 # |
| Dihedral angles? |
NC(3)H(4) |
121.8 # |
| See Z-Matrix. |
C(2)C(3)N |
116.0(7) |
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C(3)NO |
110.7(7) |
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NOH |
102.4 # |
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| able 2. (E)-ClH2CCH=NOH Atomic coordinates, partial ro
[1]. |
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a (Å) |
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b (Å) |
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c (Å) |
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Cl |
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1.9712 |
- |
0.3187 |
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0.0678 |
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C(2) |
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0.6346 |
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0.8636 |
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0.0724 |
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C(3) |
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0.6427 |
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0.1406 |
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0.4312 |
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H(4) |
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0.7343 |
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0.4604 |
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1.3310 |
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H(5) |
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0.5334 |
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1.4130 |
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0.8647 |
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H(6) |
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0.9415 |
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1.5496 |
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0.8633 |
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N |
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1.6043 |
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0.2765 |
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0.3810 |
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O |
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2.7332 |
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0.4402 |
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0.0597 |
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H(9) |
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3.3730 |
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0.2579 |
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0.6268 |
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[1] T.Sakaizumi, I.Sasane, T.Kouno, S.Takeda, N.Kuse, O.Ohashi,
and K.Iijima, J.Mol.Spectrosc. 179,324(1996). |
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(Z)-Chloroacetaldehyde oxime |
Formaldehyde oxime |
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Table of Contents |
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Molecules/Chlorine |
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EClH2CCHNOH.html |
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Last
Modified 4 April 2006 |
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