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C3H6NH |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in equatorial Azetidine
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Calculation nitrogen nqcc tensor in
equatorial azetidine
was made on structures ropt(1) and ropt(2)
given by B3P86/6-31G(2d,2p) and B3P86/6-31G(3d,3p) respectively. These
calculated nqcc's are compared with experimental values [1] in Table 1.
Structure parameters are given in
Table 2, rotational constants in Table 3.
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In Table 1,
subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. Ø (degrees) is the angle between its
subscript 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 nitrogen nqcc's, which may be taken
as an estimate of the uncertainty in the calculated nqcc's
(notwithstanding uncertainities in the optimized molecular structures).
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Table 1. 14N
nqcc's in eq Azetidine (MHz). Calculation was made on
the ropt(1) and ropt(2) structures. |
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Calc / ropt(1)
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Calc / ropt(1)
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Expt. [1[
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Xaa |
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1.947
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1.965
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1.9260(70)
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Xbb |
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2.669
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2.672
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2.6927(71)
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Xcc |
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4.616
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4.637
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-
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4.6187(73)
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|Xac|
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1.524
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1.518
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RMS
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0.018 (0.6 %)
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0.028 (0.9 %)
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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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2.283
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2.298
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Xyy |
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2.669
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2.672
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Xzz |
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4.952
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4.969
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ETA |
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0.0779
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0.0753
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Øz,a |
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77.55
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77.65
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Øa,NH |
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143.17
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143.36
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Øz,NH |
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65.62
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65.71
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| Table 2. eq Azetidine. Selected
structure parameters, ropt(1) and ropt(2)
(Å and degrees). Complete structures are given here in Z-matrix format. |
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ropt(1) |
ropt(2) |
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NH
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1.0132
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1.0145
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NC(1,3)
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1.4768
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1.4790
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C(1,3)C(2)
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1.5410
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1.5394
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CNC
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90.38
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90.24
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NCC
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88.76
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88.77
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CCC
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85.68
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85.81
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C(1,3)NH
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114.96
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115.13
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| C(1)C(2)C(3)N
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18.58
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18.63
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Table
3. eq Azetidine.
Calculated and experimental rotational constants (MHz).
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ropt(1) |
ropt(2) |
Expt [1]
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A
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11565.5
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11563.8
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11453.13707(40)
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B
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11462.9
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11454.5
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11339.19585(38)
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C
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6662.8
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6660.6
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6612.03793(45)
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[1] J.C.López, S.Blanco,
A.Lesarri, and J.L.Alonso, J.Chem.Phys. 114(5),2237(2001).
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H.Günther, G.Schrem, and
H.Oberhammer, J.Mol.Spect. 104,152(1984). |
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Aziridine
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Dimethylamine
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Diethylamine
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Morpholine
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Piperazine
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Pyrrolidine
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Piperidine
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Thiomorpholine
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Table of Contents |
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Molecules/Nitrogen
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Azetidine.html |
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Last
Modified 4 Dec 2011
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