CH2=CH-NH-C(=O)CH3
























 





 








Nitrogen

Nuclear Quadrupole Coupling Constants

in N-Vinylacetamide

 








 








 








14N nqcc's in N-vinylacetamide were determined by Kannengießer [1].  Calculation was made of the 14N nqcc tensor on ropt molecular structure derived by MP2/6-311++G(d,p) optimization (assuming Cs symmetry).  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Z-matrix format in Table 2.  Rotational constants are compared in Table 3.

 








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 are the calibration residual standard deviation of the B3PW91/6-311+G(d,p) model for calculation of the efg's/nqcc's.

 








 








 







Table 1. 14N nqcc's in N-Vinylacetamide (MHz).  Calculation was made on the MP2/6-311++G(d,p) ropt structure.












Calc
Expt [1]
 







14N Xaa
1.845
1.8650(15)


Xbb - Xcc
5.703
5.6807(32)


Xbb
1.929
1.9079(35) *


Xcc -
 3.774
 -
 3.7728(35) *


|Xab|
0.083



 







RMS
0.017 (0.66 %)




RSD
0.086 (3.8 %)












Xxx
1.794




Xyy
1.980




Xcc -
 3.774 **




ETA
0.0494












 








* Calculated here from expermental Xaa and Xbb - Xcc

** The z-principal axis is perpendicular to the plane of symmetry of the molecule.

 








 







 
 


Table 2.  N-Vinylacetamide.  MP2/6-311++G(d,p) ropt structure parameters.  (Å and degrees).
 




 C
 C,1,B1
 N,1,B2,2,A1
 C,3,B3,1,A2,2,D1,0
 O,4,B4,3,A3,1,D2,0
 H,1,B5,2,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0
 H,3,B8,1,A7,2,D6,0
 C,4,B9,3,A8,1,D7,0
 H,10,B10,4,A9,3,D8,0
 H,10,B11,4,A10,3,D9,0
 H,10,B12,4,A11,3,D10,0






 B1=1.34247394
 B2=1.39794337
 B3=1.38267579
 B4=1.2210332
 B5=1.0842998
 B6=1.08581484
 B7=1.08212686
 B8=1.00974901
 B9=1.51499616
 B10=1.09227301
 B11=1.09227301
 B12=1.09233745
 A1=123.96642567
 A2=122.8322454
 A3=122.56596816
 A4=122.85805015
 A5=122.21370063
 A6=119.63909716
 A7=118.52798844
 A8=114.8759822
 A9=108.38219329
 A10=108.38219329
 A11=113.45707153
 D1=180.
 D2=0.
 D3=180.
 D4=0.
 D5=180.
 D6=0.
 D7=180.
 D8=121.58040926
 D9=-121.58040926
 D10=0.







 













Table 3.  N-Vinylacetamide.  MP2/6-311++G(d,p) ropt and Experimental Rotational Constants (MHz). 







MP2
   Expt [1]






A
 9348.
 9532.45(89)

B
 2079.
 2099.02(31)

C
 1719.
 1731.37(20)








[1] Raphaela Kannengießer, "Structures and Dynamics of Formamides, Acetamides, and Propionamides" Dissertation, RWTH Aachen University, Institute of Physical Chemistry, 2017.

 








 








N-Vinylformamide Acetamide

 








 








Table of Contents





Molecules/Nitrogen




 








 













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Last Modified 13 Jan 2018