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3-CHO-C5H4N
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 3-Pyridine Carbaldehyde |
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The molecular structure of 3-pyridine
carbaldehyde was optimized at the B3P86/6-31G(3d,3p) level of theory.
Cs
symmetry was assumed. On this structure calculation was made of
the nitrogen nqcc's. These are compared with the experimental
nqcc's of Stryjewski et al. [1] in Table 1. Structure parameters
are given in Table 2, atomic coordinates in Table 3, rotational
constants in Table 4. |
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In Table 1, 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. 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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RMS is the root mean square
differene between calculated and experimental nqcc's (percent of
average experimental nqcc). 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. Nitrogen nqcc's in 3-Pyridine Carbaldehyde (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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1.145 |
- |
1.156(10) |
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Xbb |
- |
2.290 |
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2.306(25) |
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Xcc |
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3.435 |
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3.462(25) |
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|Xab| |
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3.154 |
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RMS |
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0.019 (0.8 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.488 |
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1.475 * |
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Xyy |
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3.435 |
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3.462 |
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Xzz |
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4.923 |
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4.937 |
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ETA |
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0.395 |
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0.402 |
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Øz,a |
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50.14 |
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50.17 |
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Øa,bi |
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50.06 |
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50.06 |
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Øz,bi ** |
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0.08 |
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0.11 |
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* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc. |
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** The z-axis makes an angle of 0.08o
with the external bisector ( 'bi' ) of the C(6)N(1)C(2) angle, and tilts
toward C(2). |
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| Table 2. 3-Pyridine Carbaldehyde and Pyridine. Molecular structure parameters, ropt (Å
and degrees). |
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3-CHO-Pyridine |
Pyridine |
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N(1)C(2) |
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1.3316 |
1.3336 |
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C(2)C(3) |
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1.3937 |
1.3904 |
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C(3)C(4) |
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1.3860 |
1.3885 |
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C(4)C(5) |
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1.3825 |
1.3885 |
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C(5)C(6) |
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1.3957 |
1.3904 |
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C(6)N(1) |
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1.3328 |
1.3336 |
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C(2)H(2) |
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1.0895 |
1.0880 |
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C(4)H(4) |
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1.0850 |
1.0851 |
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C(5)H(5) |
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1.0840 |
1.0845 |
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C(6)H(6) |
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1.0880 |
1.0880 |
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C(6)N(1)C(2) |
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116.68 |
117.03 |
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N(1)C(2)C(3) |
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123.96 |
123.80 |
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C(2)C(3)C(4) |
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118.46 |
118.44 |
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C(3)C(4)C(5) |
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118.25 |
118.50 |
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C(4)C(5)C(6) |
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118.49 |
118.44 |
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C(5)C(6)N(1) |
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124.16 |
123.80 |
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N(1)C(2)H(2) |
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116.28 |
115.94 |
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C(3)C(4)H(4) |
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119.27 |
120.75 |
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C(6)C(5)H(5) |
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120.06 |
120.21 |
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N(1)C(6)H(6) |
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115.84 |
115.94 |
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C(3)C |
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1.4739 |
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CO |
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1.2089 |
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CH |
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1.1110 |
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C(2)C(3)C |
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120.16 |
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C(3)C=O |
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124.22 |
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C(3)CH |
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114.85 |
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| Table 3. 3-Pyridine Carbaldehyde. 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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1.7620 |
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1.0424 |
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C(2) |
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0.4442 |
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1.2341 |
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C(3) |
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0.4928 |
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0.2023 |
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C(4) |
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0.0314 |
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1.1152 |
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C(5) |
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1.3343 |
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1.3304 |
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C(6) |
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2.1828 |
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0.2222 |
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H(2) |
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0.1075 |
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2.2702 |
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H(4) |
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0.7493 |
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1.9287 |
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H(5) |
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1.7491 |
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2.3319 |
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H(6) |
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3.2616 |
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0.3631 |
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C |
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1.9340 |
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0.5109 |
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O |
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2.8082 |
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0.3242 |
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H |
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2.1795 |
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1.5944 |
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| Table 4. 3-Pyridine Carbaldehyde. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
5453.5 |
5414.2(37) |
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B |
1591.8 |
1583.310(14) |
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C |
1232.1 |
1225.384(23) |
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[1] D.Stryjewski, N.Heineking, and H.Dreizler, Z.Naturforsch.
44a,67(1989). |
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See also ... |
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L.Haeck, A.Bouchy, and G.Roussy, Chem.Phys.Lett.
52,512(1977). |
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Pyridine |
2-Pyridine Carbaldehyde |
4-Pyridine Carbaldehyde |
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3-Fluoropyridine |
3-Chloropyridine |
3-Bromopyridine |
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3-Cyanopyridine |
3-Methylpyridine |
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Table of Contents
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Molecules/Nitrogen |
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3pyrCHO.html |
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Last
Modified 10 June 2004 |
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