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C6H10N2
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 2,3-Diazabicyclo[2.2.2]-Octene |
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Calculation was made of the 14N
nqcc tensor in 2,3-diazabicyclo[2.2.2]-octene on molecular structures
given by B3P86 and PBE1PBE optimization each with bases 6-31G(d,p)
and 6-31G(3d,3p) bases. These nqcc's are shown in Tables 1 and 2.
Heavy atom structure parameters are given in Table 3, rotational constants in Table 4.
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In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia
tensor, subscripts x,y,z to the principal axes of the nqcc tensor. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. RSD is the residual standard deviation
of calibration of the model for calculation of
the nqcc's. |
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Table 1. 14N nqcc's in 2,3-Diazabicyclo[2.2.2]-octene (MHz). |
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Calc (1) B3P86/6-31G(d,p) structure. |
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Calc (1) B3P86/6-31G(3d,3p) structure. |
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Calc. (1)
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Calc. (2) |
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Expt. |
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Xaa |
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3.838 |
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3.854 |
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Xbb |
- |
0.322 |
- |
0.340 |
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Xcc |
- |
3.517 |
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3.514 |
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Xbc |
± |
2.955 |
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2.959 |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.440 |
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1.431 |
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Xyy |
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3.838 |
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3.854 |
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Xzz |
- |
5.278 |
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5.285 |
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ETA |
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0.454 |
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0.458 |
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Øz,b |
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59.20 |
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59.10 |
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Øb,bi* |
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57.38 |
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57.37 |
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Øz,bi* |
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1.82 |
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1.73 |
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* bi is the bisector of the C(1)N(2)N(3) angle. |
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Table 2. 14N nqcc's in 2,3-Diazabicyclo[2.2.2]-octene (MHz). |
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Calc (1) PBE1PBE/6-31G(d,p) structure. |
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Calc (1) PBE1PBE/6-31G(3d,3p) structure. |
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Calc. (1)
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Calc. (2) |
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Expt. |
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Xaa |
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3.850 |
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3.865 |
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Xbb |
- |
0.336 |
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0.345 |
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Xcc |
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3.515 |
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3.520 |
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Xbc |
± |
2.960 |
± |
2.964 |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.435 |
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1.430 |
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Xyy |
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3.850 |
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3.865 |
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Xzz |
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5.285 |
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5.295 |
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ETA |
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0.457 |
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0.460 |
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Øz,b |
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59.12 |
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59.08 |
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Øb,bi* |
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57.38 |
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57.40 |
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Øz,bi* |
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1.74 |
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1.69 |
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* bi is the bisector of the C(1)N(2)N(3) angle. |
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| Table 3. 2,3-Diazabicyclo[2.2.2]-Octene. Heavy atom structure parameters, ropt (Å and degrees). |
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B3P86/6-31G |
PBE1PBE/6-31G |
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(d,p) |
(3d,3p) |
(d,p) |
(3d,3p) |
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| C(1)N(2) |
1.4789 |
1.4763 |
1.4768 |
1.4739 |
| N(2)C(3) |
1.2486 |
1.2459 |
1.2461 |
1.2434 |
| C(4)C(5) |
1.5368 |
1.5350 |
1.5354 |
1.5338 |
| C(5)C(8) |
1.5390 |
1.5376 |
1.5378 |
1.5369 |
| C(8)C(1)N(2) |
108.01 |
108.04 |
108.04 |
108.03 |
| C(1)N(2)N(3) |
114.76 |
114.74 |
114.76 |
114.79 |
| C(4)C(5)C(8) |
107.97 |
107.91 |
107.93 |
107.89 |
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Atomic Numbering |
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Click on image to enlarge. |
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| Table 3. 2,3-Diazabicyclo[2.2.2]-Octene. Rotational Constants (MHz). |
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B3P86/6-31G |
PBE1PBE/6-31G |
Expt [1] |
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(d,p) |
(3d,3p) |
(d,p) |
(3d,3p) |
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| A |
2690.9 |
2699.4 |
2697.0 |
2704.6 |
2677.580(2) |
| B |
2654.7 |
2660.4 |
2659.0 |
2665.6 |
2642.397(2) |
| C |
2533.4 |
2539.5 |
2538.0 |
2542.9 |
2519.603(4) |
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[1] M.D.Harmony, T.L.Talkington, and R.N.Nandi, J.Mol.Struct. 125,125(1984). |
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1-Asabicyclo[2.2.2.]-Octane |
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Table of Contents |
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Molecules/Nitrogen |
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23C6H10N2.html |
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Last
Modified 22 Nov 2008 |
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