CH2=C(H)CH2CH2CN































 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Pentenenitrile


 








 








 








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













eg+
 et
 eg-
 st













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









Calc
Expt. [1]
   






14N Xaa -
 0.667
 -
 0.672(25)


Xbb - Xcc -
 2.132
 -
 2.208(48)


Xbb -
 0.733
 -
 0.768 *


Xcc
1.400
1.440 *


Xab
2.719




Xac
1.498




Xbc -
 1.474












RMS
0.031 (3.2 %)




RSD
0.030 (1.3 %)












Xxx
2.192




Xyy
2.015




Xzz -
 4.207




ETA
 -
 0.0421




Øz,CN
  0.15












 








* Derived here from Xaa and Xbb - Xcc















Table 2.  4-Pentenenitrile, sg-:   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=1.33424928      (1.3312)
 B2=1.49856441      (1.4976)
 B3=1.528306          (1.5259)
 B4=1.46074431      (1.4616)
 B5=1.16972437      (1.1563)
 B6=1.08083418
 B7=1.08027242
 B8=1.08478303
 B9=1.09225173
 B10=1.09252385
 B11=1.09042726
 B12=1.08961442
 A1=126.23861624
 A2=115.03024494
 A3=112.52328197
 A4=179.11253134
 A5=122.60718798
 A6=120.48695439
 A7=118.57660089
 A8=109.29401836
 A9=108.90639498
 A10=110.42118304
 A11=109.78581156
 D1=1.04507641
 D2=67.2132667
 D3=70.14095129
 D4=-1.2422158
 D5=179.73514155
 D6=-179.86826734
 D7=124.27155178
 D8=-120.21672843
 D9=-54.41484785
 D10=-172.58382954







 













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

 





Calc
    Expt [1]







A 5922.
 5927.995(11)


B 2656.
 2587.2440(34)


C 2081.
 2035.7256(51)







 








 








[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_sgminus.html






Last Modified 16 Oct 2019