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(CH2)2N-CH2CH2OH
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in 1-Aziridineethanol
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The
microwave spectrum of 1-aziridineethanol was investigated by Penn and
Olsen [1]. Rotational constants and dipole moments were
determined.
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The 14N
nuclear quadrupole coupling constant tensor was calculated here on ropt molecular
structures given by MP2/6-311+G(d,p) and B3P86/6-31G(3d,3p) optimization.
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These calculated nitrogen
nqcc's are given in Table 1, rotational constants and electric dipole moments in
Table 2. Optimized structure parameters are given here in Z-Matrix format.
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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. ETA = (Xxx - Xyy)/Xzz. RSD is the calibration residual standard
deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
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Table 1. 14N nqcc's in 1-Aziridineethanol (MHz). Calculation was made
on (1) MP2/6-311+G(d,p) and (2) B3P86/6-31G(3d,3p) ropt structures.
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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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2.564
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2.565
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Xbb
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1.880
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2.344
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Xcc
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0.684
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-
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0.220
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Xab
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1.832
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2.002
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Xac |
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0.175
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0.136
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Xbc |
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2.128
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1.962
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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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0.569 |
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0.642
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Xyy
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3.316
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3.370
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Xzz
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3.885
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4.013
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ETA
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0.707
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0.680
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| Table 2. 1-Aziridineethanol. Rotational Constants (MHz) and Dipole Moments * (D). ropt(1) = MP2/6-311+G(d,p), ropt(2) = B3P86/6-31G(3d,3p). |
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ropt(1) |
ropt(2) |
Expt [1]
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A
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8568.0
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8563.2
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8528.87(25)
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B
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2081.0
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2092.9
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2069.74(2)
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C
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2034.8
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2043.1
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2020.41(2)
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|µa|
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2.68
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2.67
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2.34(3)
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|µb| |
1.13
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1.26
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1.45(6)
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|µc| |
1.13
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0.94
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0.3(3)
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|µtot| |
3.12
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3.10
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2.77(5)
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* Calculated by B3PW91/6-311+G(df,pd) method on ropt structures.
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[1] R.E.Penn and R.J.Olsen, J.Mol.Spectrosc. 70,229(1978).
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2-Methylaminoethanol |
Aziridine
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2-Dimethylaminoethanol |
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Dimethylamine |
Diethylamine
| Methylaminoethane
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Table of Contents |
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Molecules/Nitrogen |
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|
AziridineEtOH.html |
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Last
Modified 29 Dec 2013 |
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