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CF3-CHCl-O-CHF2
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in
Isoflurane
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(1-Chloro-2,2,2-trifluoroethyl-difluoromethyl
ether) |
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AG |
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AT |
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Calculation was made of the chlorine
nqcc
tensors in isoflurane - AG and AT - on ropt
structures given by PBE1PBE/6-311+G(3d,3p) optimization. These
nqcc's are
compared with the experimental values of Lesarri et al. [1] in Tables 1
- 4.
Structure
parameters are given in Table 5. Rotational constants and dipole
moments are given
in Table 6.
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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 principal
axes of the nqcc tensor. Øz,CCl is the angle
between the z-principal and CCl bond axes. |
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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 for
the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which
may be taken as an estimate of the uncertainty in the calculated nqcc's
(notwithstanding inaccuracies in the optimized structure). |
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Table 1. Chlorine
nqcc tensors
in Isoflurane, AG (MHz). Calculation was made on the
PBE1PBE/6-311+G(3d,3p) ropt
structure. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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33.20 |
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33.263(29) |
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Xbb |
- |
66.53 |
- |
65.567(29) |
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Xcc |
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33.33 |
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32.303(29) |
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Xab |
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13.70 |
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Xac |
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2.36 |
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Xbc |
- |
24.75 |
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RMS |
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0.82 (1.9 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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34.84 |
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Xyy |
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39.28 |
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Xzz |
- |
74.12 |
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ETA |
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0.0600 |
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Øz,CCl |
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0.94 |
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Table 2. Chlorine
nqcc tensors
in Isoflurane, AG (MHz). Calculation was made on the
PBE1PBE/6-311+G(3d,3p) ropt
structure. |
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Calc. |
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Expt. [1] |
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37Cl |
Xaa |
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26.05 |
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26.129(37) |
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Xbb |
- |
52.39 |
- |
51.660(39) |
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Xcc |
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26.34 |
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25.532(39) |
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Xab |
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11.19 |
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Xac |
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1.94 |
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Xbc |
- |
19.36 |
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RMS |
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0.63 (1.8 %) |
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RSD |
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0.44 (1.1 %) |
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Table 3. Chlorine
nqcc tensors
in Isoflurane, AT (MHz). Calculation was made on the
PBE1PBE/6-311+G(3d,3p) ropt
structure. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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36.61 |
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35.981(15) |
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Xbb |
- |
74.92 |
- |
73.84(2) |
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Xcc |
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38.31 |
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37.86(2) |
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Xab |
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13.67 |
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Xac |
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- 0.32 |
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Xbc |
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- 7.21 |
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RMS |
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0.77 (1.6 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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37.30 |
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Xyy |
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39.71 |
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Xzz |
- |
77.02 |
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ETA |
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0.0313 |
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Øz,CCl |
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1.15 |
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Table 4. Chlorine
nqcc tensors
in Isoflurane, AT (MHz). Calculation was made on the
PBE1PBE/6-311+G(3d,3p) ropt
structure. |
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Calc. |
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Expt. [1] |
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37Cl |
Xaa |
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28.75 |
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28.231(11) |
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Xbb |
- |
58.92 |
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58.040(15) |
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Xcc |
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30.17 |
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29.809(15) |
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Xab |
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11.20 |
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Xac |
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- 0.20 |
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Xbc |
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- 5.89 |
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RMS |
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0.62 (1.6 %) |
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RSD |
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0.44 (1.1 %) |
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| Table 5. Isoflurane.
Selected structure parameters, ropt (Å and
degrees). Complete structures are given
here in Z-matrix
format. |
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AG |
AT |
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C(1)Cl |
1.7853 |
1.7704 |
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C(1)C(2) |
1.5310 |
1.5311 |
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C(1)O |
1.3790 |
1.3919 |
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OC(meth) |
1.3741 |
1.3639 |
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C(2)C(1)O |
106.83 |
107.09 |
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C(2)C(1)Cl |
109.82 |
109.92 |
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OC(1)Cl |
112.43 |
111.64 |
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C(1)OC(meth) |
115.62 |
116.54 |
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C(1)C(2)OC(meth) |
167.44 |
138.84 |
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| Table 6.
35Cl-Isoflurane.
Rotational constants (MHz) and electric dipole moments (D). |
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Isoflurane AG |
Isoflurane AT |
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Calc.
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Expt. [1] |
Calc. |
Expt. [1] |
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| A |
1627.8 |
1630.8870(12) |
1578.4 |
1569.03462(23) |
| B |
753.4 |
751.128775(98) |
872.0 |
876.13130(12) |
| C |
633.1 |
631.72101(17) |
657.6 |
658.486625(98) |
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| |µa| |
0.55 |
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1.42 |
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| |µb| |
1.48 |
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0.38 |
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| |µc| |
0.92 |
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1.50 |
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Enflurane |
2-Chloroethyl
ethyl sulfide |
Chloromethyl
ethyl ether |
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Chloromethyl
methyl ether |
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[1] A.Lesarri, A.Vega-Toribio,
R.D.Suenram, D.J.Brugh, D.Nori-Shargh, J.E.Boggs, and J.-U.Grabow,
PCCP, 13,6610(2011). |
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Table of Contents |
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Molecules/Chlorine |
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Isoflurane.html |
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Last
Modified 27 March 2011 |
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