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c-C3H-CN and c-C3H-CCCN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Cyclopropenylidene Cyanide |
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and
Cyclopropenylidene Cyanoacetylene |
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c-C3H-CN |
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c-C3H-CCCN |
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Calculation was made of the N nqcc
tensors in c-C3H-CN and in c-C3H-CCCN on ropt
structures given by (1) MP2/aug-cc-pVTZ
optimization with, except for
the C3 ring, empirically
corrected re bond lengths, and (2)
MP2/6-311+G(3df,3pd) with, except for
the C3 ring, empirically
corrected re bond lengths. These nqcc's
are
given in Tables 1 and 2.
Structure
parameters are given
here in Z-matrix format. Rotational constants are given
in Table 3.
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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. Ø is the angle
between its subscripted parameters. |
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RSD is the calibration residual
standard deviation for
the B3PW91/6-311-G(df,pd) 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. 14N
nqcc tensors
in c-C3HCN
(MHz). Calculation was made on ropt
structures (1) and (2). |
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Calc (1) |
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Calc (2) |
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Expt. [1] |
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Xaa |
- |
4.564 |
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4.563 |
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4.495(2) |
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Xbb - Xcc |
- |
2.170 ? ? ? |
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2.175 ? ? ? |
- |
0.427(1) |
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Xbb |
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1.197 |
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1.194 |
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Xcc |
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3.367 |
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3.369 |
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|Xab| |
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0.058 |
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0.059 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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1.197 |
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1.195 |
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Xyy |
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3.367 |
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3.369 |
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Xzz |
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4.564 |
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4.564 |
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ETA |
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0.475 |
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0.476 |
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Øz,a |
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0.58 |
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0.59 |
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Øa,CN |
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Øz,CN |
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Table 2. 14N
nqcc tensors
in c-C3HCCCN
(MHz). Calculation was made on ropt
structures (1) and (2). |
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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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4.417 |
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4.416 |
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4.34(2) |
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Xbb - Xcc |
- |
1.080 ? ? ? |
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1.084 ? ? ? |
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0.14(5) |
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Xbb |
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1.669 |
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1.666 |
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Xcc |
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2.749 |
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2.750 |
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|Xab| |
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0.016 |
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0.015 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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1.669 |
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1.666 |
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Xyy |
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2.749 |
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2.750 |
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Xzz |
- |
4.417 |
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4.416 |
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ETA |
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0.244 |
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0.245 |
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Øz,a |
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0.15 |
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0.14 |
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Øa,CN |
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Øz,CN |
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| Table 3. Rotational
constants (MHz). |
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c-C3HCN
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c-C3HCCCN
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Calc (1) |
Expt. [1] |
Calc (1) |
Expt. [1] |
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| A |
34366.4 |
34281.3348(14) |
34580.5 |
34488(22) |
| B |
3501.5 |
3513.3728(3) |
1042.8 |
1045.9069(1) |
| C |
3177.7 |
3183.5898(3) |
1012.3 |
1014.7820(1) |
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Calc (2)
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Expt. [1] |
Calc (2) |
Expt. [1] |
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| A |
34429.8 |
34281.3348(14) |
34652.6 |
34488(22) |
| B |
3504.0 |
3513.3728(3) |
1043.4 |
1045.9069(1) |
| C |
3180.3 |
3183.5898(3) |
1012.9 |
1014.7820(1) |
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Oxiranecarbonitrile
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3-Cyanocyclopropene |
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Cyclopropyl
Cyanide |
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[1] M.C.McCarthy, J.-U.Grabow,
M.J.Travers, W.Chen, C.A.Gottlieb, and P.Thaddeus, Ap.J. 513,305(1999). |
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Table of Contents |
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Molecules/Nitrogen |
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c_HC3_CN_CCCN.html |
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Last
Modified 21 March 2011 |
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