CH2=C(H)CH2CH2CN































 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Pentenenitrile



 









 








 








Nitrogen nqcc'c in the eg+ conformer of 4-pentenenitrile - as well as in each of the four conformers listed below - were determined by Hays et al. [1].














et
eg-
st
sg-














Calculation was made here of the nitrogen nqcc tensors in the eg+ conformer of 4-pentenenitrile on an approximate equilibrium (~re)  molecular structure given by MP2/6-311+G(3df,3pd) optimization with empirically corrected bond lengths. These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2, rotational constants 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.  (degrees) is the angle between its subscripted parameters.  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 nitrogen efg's/nqcc's.


 








 








 
   







Table 1.  Nitrogen nqcc's in eg+ 4-Pentenenitrile (MHz).  Calculation was made on ~re molecular strcuture.
   










Calc

Expt. [1]
   






14N Xaa -
0.620
-
0.669(11)



Xbb - Xcc -
3.155
-
3.137(20)



Xbb -
1.267
-
1.234 *



Xcc
1.887

1.903 *



Xab -
3.034





Xac
0.827





Xbc
0.828













RMS

0.036 (2.8 %)





RSD

0.030 (1.3 %)













Xxx
2.167





Xyy
2.049




Xzz -
4.218





ETA
-
0.0287





z,CN
0.42













 








* Derived here from Xaa and Xbb - Xcc















Table 2.  4-Pentenenitrile, eg+:   MP2/6-311+G(3df,3pd) opt structure parameters, approximate equilibrium bond lengths are given in parentheses ( and degrees).






 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 N,5,B5,4,A4,3,D3,0
 H,1,B6,2,A5,3,D4,0
 H,1,B7,2,A6,3,D5,0
 H,2,B8,1,A7,3,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 H,4,B12,3,A11,2,D10,0







B1=1.33443076      (1.3314)
 B2=1.49541401     (1.4946)
 B3=1.53772404     (1.5348)
 B4=1.46028786     (1.4611)
 B5=1.16970149     (1.1563)
 B6=1.08250471
 B7=1.0804043
 B8=1.08541094
 B9=1.09153869
 B10=1.09028461
 B11=1.09003307
 B12=1.08988524
 A1=123.83632946
 A2=111.88006261
 A3=111.39846195
 A4=178.21888404
 A5=121.1286083
 A6=121.29891082
 A7=119.47791179
 A8=110.23157518
 A9=110.01264584
 A10=109.90847249
 A11=110.49379807
 D1=115.25180976
 D2=60.84917641
 D3=4.31023297
 D4=1.18708514
 D5=-179.15953969
 D6=178.82823719
 D7=-123.95572699
 D8=-5.19765738
 D9=-59.48682975
 D10=-178.52751184








 













Table 3.  4-Pentenenitrile, eg+:  Rotational Constants (MHz).  Calc is ~re structure.

 





Calc
   Expt [1]







A 8052.
8210.3675(54)


B 2015.
1961.2611(52)


C 1744.
1702.3928(53)







 








 








[1] P.Mishra, S.M.Fritz, B.M.Hays, D.Mehta-Hurt, K.M.Jawad, and T.S.Zwier, PCCP xxx,xxx(2019).

 









B.M.Hays, D.Mehta-Hurt, K.M.Jawad, A.O.Hernandez-Castillo, C.Abeysekera, D.Zhang, and  T.S.Zwier, Abstract WC01, 72nd ISMS, Champaign-Urbana, Illinois, 2017.


 








 








Table of Contents




Molecules/Nitrogen




 








 













4PN_egplus.html






Last Modified 16 Oct 2019