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2-CN-C5H4N
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 2-Cyanopyridine |
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Calculation was made here of the
nitrogen nqcc's in 2-cyanopyridine on a structure optimized at the B3P86/6-31G(3d,3p)
level of theory. These nqcc's are shown in Tables 1 and 2.
Structure parameters are given in Table
3, atomic coordinates in Table 4, and rotational constants in Table 5. |
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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 the
principal axes of the nqcc tensor. The nqcc y-axis is chosen
coincident with the inertia c-axis, these are perpendicular to the
molecular plane. Ø (degrees) is the angle between its
subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
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RSD
is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for
calculation of the nqcc's. |
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Table 1. Pyridinic Nitrogen nqcc's in 2-Cyanopyridine (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. |
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14N |
Xaa |
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0.436 |
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Xbb |
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2.984 |
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Xcc |
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3.420 |
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|Xab| |
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3.035 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.581 |
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Xyy |
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3.420 |
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Xzz |
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5.001 |
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ETA |
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0.368 |
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Øz,a |
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56.38 |
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Øa,bi |
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58.51 |
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Øz,bi * |
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2.13 |
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* The z-axis makes an angle
of 2.13o with the external bisector ( 'bi' ) of the C(6)N(1)C(2)
angle, and tilts toward C(6), away from CN. |
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Table 2. Cyano Nitrogen nqcc's in 2-Cyanopyridine (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. |
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14N |
Xaa |
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4.367 |
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Xbb |
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2.199 |
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Xcc |
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2.168 |
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|Xab| |
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0.167 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.203 |
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Xyy |
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2.168 |
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Xzz |
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4.371 |
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ETA |
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0.008 |
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Øz,a |
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1.46 |
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Øa,CN |
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1.81 |
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Øz,CN |
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0.36 |
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| Table 3. 2-Cyanopyridine and Pyridine. Molecular structure parameters, ropt (Å
and degrees). |
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2-CN-Pyridine |
Pyridine |
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N(1)C(2) |
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1.3377 |
1.3336 |
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C(2)C(3) |
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1.3949 |
1.3904 |
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C(3)C(4) |
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1.3873 |
1.3885 |
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C(4)C(5) |
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1.3875 |
1.3885 |
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C(5)C(6) |
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1.3927 |
1.3904 |
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C(6)N(1) |
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1.3289 |
1.3336 |
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C(3)H(3) |
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1.0834 |
1.0845 |
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C(4)H(4) |
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1.0844 |
1.0851 |
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C(5)H(5) |
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1.0839 |
1.0845 |
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C(6)H(6) |
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1.0870 |
1.0880 |
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C(2)C(7) |
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1.4398 |
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C(7)N(8) |
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1.1569 |
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C(6)N(1)C(2) |
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116.82 |
117.03 |
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N(1)C(2)C(3) |
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124.16 |
123.80 |
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C(2)C(3)C(4) |
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117.93 |
118.44 |
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C(3)C(4)C(5) |
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118.69 |
118.50 |
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C(4)C(5)C(6) |
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118.63 |
118.44 |
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C(5)C(6)N(1) |
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123.76 |
123.80 |
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N(1)C(2)C(7) |
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116.65 |
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C(2)C(7)N(8) |
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182.09 * |
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C(2)C(3)H(3) |
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120.12 |
120.21 |
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C(3)C(4)H(4) |
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120.40 |
120.75 |
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C(4)C(5)H(5) |
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121.24 |
121.35 |
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C(5)C(6)H(6) |
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120.45 |
120.26 |
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* CN tilts away from the pyridinic nitrogen. |
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| Table 4. 2-Cyanopyridine. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N(1) |
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0.1022 |
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1.1928 |
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C(2) |
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0.5035 |
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0.0002 |
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C(3) |
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0.1709 |
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1.2208 |
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C(4) |
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1.5580 |
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1.1971 |
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C(5) |
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2.2030 |
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0.0313 |
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C(6) |
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1.4310 |
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1.1905 |
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C(7) |
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1.9433 |
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0.0070 |
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N(8) |
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3.0997 |
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0.0296 |
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H(3) |
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0.3864 |
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2.1499 |
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H(4) |
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2.1228 |
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2.1228 |
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H(5) |
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3.2849 |
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0.0981 |
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H(6) |
- |
1.9056 |
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2.1685 |
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| Table 5. 2-Cyanopyridine. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
5877.3 |
5836.756(14) |
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B |
1606.6 |
1598.219(4) |
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C |
1261.7 |
1254.460(4) |
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[1] S.Doraiswamy and S.D.Sharma, Curr.Sci. 40,398(1971). |
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Pyridine |
2-Fluoropyridine |
2-Chloropyridine |
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Benzonitrile |
2-Bromopyridine |
2-Methylpyridine |
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3-Cyanopyridine |
4-Cyanopyridine |
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Table of Contents
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Molecules/Nitrogen |
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2CNPYR.html |
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Last
Modified 17 Nov 2003 |
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