CH2=C(H)CH2CH2CN































 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Pentenenitrile


 








 








 








Nitrogen nqcc'c in the st 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-
 sg-













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









Calc
Expt. [1]
   






14N Xaa -
 3.896
 -
 3.920(23)


Xbb - Xcc -
 0.236
 -
 0.220(48)


Xbb
1.830
1.850 *


Xcc
2.066
2.070 *


Xab
1.386












RMS
0.019 (0.7 %)




RSD
0.030 (1.3 %)












Xxx
2.148




Xyy
2.066




Xzz -
 4.213




ETA
 -
 0.0194




Øz,a
12.92




Øa,CN
13.25




Øz,CN
  0.33












 








* Derived here from Xaa and Xbb - Xcc















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






 C
 C,1,R1
 C,2,R2,1,A1
 C,3,R3,2,A2,1,D1,0
 C,4,R4,3,A3,2,D2,0
 N,5,R5,3,A4,2,D3,0
 H,1,R6,2,A5,3,D4,0
 H,1,R7,2,A6,3,D5,0
 H,2,R8,1,A7,3,D6,0
 H,3,R9,2,A8,1,D7,0
 H,3,R10,2,A9,1,D8,0
 H,4,R11,3,A10,2,D9,0
 H,4,R12,3,A11,2,D10,0






 R1=1.33470041        (1.3347)
 R2=1.49767655        (1.4967)
 R3=1.52818267        (1.5257)
 R4=1.45881579        (1.4597)
 R5=1.16952157        (1.1562)
 R6=1.08085638
 R7=1.0801971
 R8=1.08482899
 R9=1.09221806
 R10=1.09221806
 R11=1.09029913
 R12=1.09029913
 A1=126.1740307
 A2=113.72595217
 A3=111.09595477
 A4=143.20236065
 A5=122.41422375
 A6=120.61135806
 A7=118.5520503
 A8=109.31089173
 A9=109.31089173
 A10=110.40676255
 A11=110.40676255
 D1=0.
 D2=180.
 D3=180.
 D4=0.
 D5=180.
 D6=180.
 D7=122.24102871
 D8=-122.24102871
 D9=59.43490206
 D10=-59.43490206







 













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

 





Calc
    Expt [1]







A 14907.
 14816.7(54)


B   1619.
 1599.9324(16)


C   1487.
 1470.7745(14)







 








 








[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_st.html






Last Modified 16 Oct 2019