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CH3-NH-CH2-C(=O)OH
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Sarcosine |
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Nitrogen nqcc's in both following
conformers of sarcosine were determined by
Cocinero et al. [1]. |
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Sarcosine
Ia |
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Sarcosine
IIa |
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Calculations of the nitrogen
nqcc's
in sarcosine
were made here on ab initio
molecular structures given by MP2/6-311++G(d,p),
mPW1PW91/6-311+G(d,p), and PBE1PBE/6-311+G(d,p)
optimization.
These are compared with the experimental nqcc's in Tables 1 and 2.
Structure parameters in Z-matrix format are given here: Sarcosine_Ia - Sarcosine_IIa. Rotational
constants are compared in Table 3. |
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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. ETA = (Xxx
- Xyy)/Xzz. |
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RMS is the root
mean square difference between calculated and experimental diagonal
nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's).
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 Sarcosine Ia (MHz).
Calculation was made
on (1) MP2/6-311++G(d,p), (2) mPW1PW91/6-311+G(d,p), and (3)
PBE1PBE/6-311+G(d,p) optimized structures. |
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Calc (1) |
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Calc (2) |
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Calc (3) |
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Expt. [1] |
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Xaa |
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0.140 |
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0.077 |
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0.053 |
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0.0516(22) |
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Xbb |
- |
1.509 |
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1.778 |
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1.782 |
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1.7217(30) |
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Xcc |
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1.649 |
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1.701 |
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1.729 |
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1.6701(30) |
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Xab |
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3.808 |
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3.861 |
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3.867 |
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Xac |
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1.569 |
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1.486 |
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1.448 |
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Xbc |
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1.355 |
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1.426 |
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1.388 |
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RMS |
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0.166 (13 %) |
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0.040 (3.2 %) |
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0.049 (3.9 %) |
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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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0.030 (1.3 %) |
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Xxx |
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2.138 |
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2.205 |
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2.206 |
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Xyy |
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3.159 |
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3.202 |
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3.188 |
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Xzz |
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5.297 |
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5.407 |
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5.394 |
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ETA |
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0.193 |
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0.184 |
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0.182 |
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Table 2. 14N
nqcc's
in Sarcosine IIa (MHz).
Calculation was made
on (1) MP2/6-311++G(d,p), (2) mPW1PW91/6-311+G(d,p), and (3)
PBE1PBE/6-311+G(d,p) optimized structures. |
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Calc (1) |
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Calc (2) |
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Calc (3) |
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Expt. [1] |
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Xaa |
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1.775 |
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1.739 |
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1.740 |
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1.8035(11) |
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Xbb |
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3.743 |
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3.780 |
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3.755 |
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3.6296(18) |
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Xcc |
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1.968 |
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2.041 |
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2.015 |
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1.8261(18) |
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Xab |
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2.348 |
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2.530 |
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2.502 |
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Xac |
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0.123 |
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0.120 |
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0.153 |
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Xbc |
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1.181 |
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1.032 |
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1.111 |
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RMS |
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0.106 (4.4 %) |
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0.156 (6.4 %) |
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0.136 (5.6 %) |
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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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0.030 (1.3 %) |
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Xxx |
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2.028 |
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2.082 |
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2.083 |
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Xyy |
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2.775 |
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2.828 |
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2.813 |
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Xzz |
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4.803 |
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4.910 |
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4.896 |
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ETA |
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0.156 |
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0.152 |
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0.149 |
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| Table 3. Sarcosine.
Rotational Constants (MHz). MP2/6-311++G(d,p),
mPW1PW91/6-311+G(d,p), and PBE1PBE/6-311+G(d,p) optimized
structures; and experimental. |
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| Sarcosine Ia |
MP2 |
mPW1PW91 |
PBE1PBE |
Expt [1] |
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A
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6907.8 |
7184.0 |
7177.2 |
7114.09277(84) |
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B |
2325.0 |
2299.8 |
2307.5 |
2306.16261(36) |
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C |
2079.5 |
2042.0 |
2046.9 |
2043.31968(31) |
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| Sarcosine IIa |
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A |
6967.6 |
7279.4 |
7262.4 |
6997.26850(69) |
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B |
2334.4 |
2299.8 |
2307.6 |
2332.19017(25) |
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C |
2106.1 |
2060.1 |
2067.6 |
2097.48371(25) |
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[1] E.J.Cocinero, P.Villanueva,
A.Lesarri, M.E.Sanz, S.Blanco, S.Mata, J.C.López, and
J.L.Alonso, Chem.Phys.Lett. 435,336(2007).
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Dimethylamine |
Diethylamine |
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Table of Contents |
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Molecules/Nitrogen |
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sarcosine.html |
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Last
Modified 30 Nov 2012 |
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