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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 partial ro structure, and on an ropt
structure given by MP2/6-311+G(3df,3pd)
optimization with ~re corrected CCl bond length.
The results are compared with the experimental
nqcc's in Table 1. Structure parameters are given in Table 2,
rotational constants in Table 3. |
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In Table 1,
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)-35ClH2CCH=NOH (MHz).
Calculation was made on (1) the partial ro and
(2) ropt structures. |
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Calc (1) |
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Calc (2) |
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Expt. [1]
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Xaa |
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25.20 |
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24.10 |
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25.2(73) |
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Xbb |
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11.70 |
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12.84 |
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11.7(37) |
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Xcc |
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36.90 |
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36.94 |
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36.9(81) |
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Xab |
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54.68 |
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54.86 |
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Xac |
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7.06 |
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6.16 |
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Xbc |
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- 4.60 |
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- 3.98 |
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RMS |
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0 ! |
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0.9 (3.7 %) |
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RSD |
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0.49 (1.1 %) |
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0.49 (1.1 %) |
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Xxx |
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35.78 |
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35.81 |
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Xyy |
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38.39 |
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38.27 |
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Xzz |
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74.17 |
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74.09 |
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ETA |
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0.035 |
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0.033 |
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Øz,CCl |
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0.21 |
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0.36 |
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| Table 2. (E)-ClH2CCH=NOH
Selected structure parameters, partial ro [1] (#
Assumed value) and ropt (Å and degrees).
Complete structures are given here
in Z-matrix format. |
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| Point Group: C1 |
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ro [1] |
ropt |
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CCl |
1.790(5) |
1.7888 |
| CC |
1.511(5) |
1.4836 |
| CN |
1.266(5) |
1.2778 |
| NO |
1.408 # |
1.3911 |
| OH |
0.956 # |
0.9614 |
| CCCl |
109.5(3) |
110.04 |
| CCN |
116.0(7) |
117.76 |
| CNO |
110.7(7) |
111.00 |
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NOH |
102.4 # |
102.49 |
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| Table 3. (E)-35ClH2CCH=NOH
Rotational Constants (MHz). |
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ropt |
Expt [1] |
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A |
16715.43 |
16908.5(6) |
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B |
1583.93 |
1566.691(6) |
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C |
1521.62 |
1503.583(7) |
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[1] T.Sakaizumi, I.Sasane,
T.Kouno, S.Takeda, N.Kuze, O.Ohashi, and K.Iijima, J.Mol.Struct.
413-414,107(1997). |
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(Z)-Chloroacetaldehyde
oxime |
Formaldehyde
oxime |
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(E)-Dichloroacetaldehyde
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 25 Oct 2009 |
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