CH2=C(H)CH2CH2CN































 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Pentenenitrile


 








 








 








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













eg+
 eg-
 st
 sg-













Calculation was made here of the nitrogen nqcc tensors in the et 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.  Ø (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 et 4-Pentenenitrile (MHz).  Calculation was made on ~re molecular strcuture.
   









Calc
Expt. [1]
   






14N Xaa -
 3.277
 -
 3.256(11)


Xbb - Xcc -
 0.837
 -
 0.863(22)


Xbb
1.220
1.196 *


Xcc
2.057
2.060 *


Xab
2.222




Xac -
 0.438




Xbc
0.138












RMS
0.018 (0.9 %)




RSD
0.030 (1.3 %)












Xxx
2.155




Xyy
2.068




Xzz -
 4.223




ETA
 -
 0.0207




Øz,CN
0.44












 








* Derived here from Xaa and Xbb - Xcc















Table 2.  4-Pentenenitrile, et:   MP2/6-311+G(3df,3pd) opt structure parameters, approximate equilibrium bond lengths are given in parentheses (Å 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=1.33424699       (1.3312)
 B2=1.4950331         (1.4942)
 B3=1.53705214       (1.5342)
 B4=1.45940777       (1.4603)
 B5=1.16958748       (1.1562)
 B6=1.08227718
 B7=1.08042427
 B8=1.08593479
 B9=1.09130816
 B10=1.09002254
 B11=1.09050328
 B12=1.08993132
 A1=124.0852868
 A2=110.61088186
 A3=111.58644027
 A4=178.20669697
 A5=121.00135914
 A6=121.37206284
 A7=119.19924711
 A8=110.42245305
 A9=110.25611735
 A10=110.2451707
 A11=109.86763082
 D1=114.10778764
 D2=178.11784146
 D3=2.71169711
 D4=1.25713194
 D5=-179.19228836
 D6=178.81434441
 D7=-125.70814044
 D8=-6.95376973
 D9=57.29537244
 D10=-60.95585867







 













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

 





Calc
    Expt [1]







A 17422.
 17595.7813(56)


B   1445.
   1427.6418(13)


C   1423.
   1400.6661(15)







 








 








[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_et.html






Last Modified 16 Oct 2019