CH3ON=O
























 






Nitrogen


Nuclear Quadrupole Coupling Constants


in cis-Methyl Nitrite



 








 









Calculation of the 14N nqcc's in cis-methyl nitrite was made here on an rs molecular structure derived by  Turner et al. [1].












Calculated and experimental nqcc's [2,3] are compared in Table 1.  Structure parameters are given in Table 2, centrifugal distortion 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 measn square difference between calculated and experimental diagonal nqcc's.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.











 








 








Table 1.  14N nqcc's in cis-Methyl Nitrite (MHz).  Calculation was made on rs structure.

 










Calc

Expt [2]

Expt. [3]
 








Xaa
1.408

1.443(81)

1.369(54)

Xbb -
4.950
-
4.874(76)
- 4.961(62)

Xcc
3.542

3.431(90)

3.592(61)

|Xab|
2.770















RMS


0.080 (2.5 %)

0.037 (1.1 %)

RSD


0.030 (1.3 %)
0.030 (1.3 %)










Xxx
2.446






Xyy
3.542





Xzz -
5.988






ETA
0.183






z,a
69.46






a,bi
51.03






z,bi*
10.43
















 








* Angle between z-principal axis and bisector (bi) of the ON=O angle.


 









 








 



Table 2. cis-Methyl Nitrite: Substitution, rs structure parameters [1] ( and degrees).






O=N
1.182
NO
1.398
OC
1.437
CH(5)
1.09
CH(6,7)
1.102
O=NO
114.8
NOC
114.7
OCH(5)
101.8
OCH(6,7)
109.9

H(6)CH(7)
108.1



 















Table 3. cis-Methyl Nitrite:  Centrifugal Distortion Constants (cm-1).  Calc = B3LYP/cc-pVTZ










  Calc 
     Expt [3]









Delta_J

2.27 E-07

2.23938 E-07 (67)


Delta_JK -
5.86 E-07
-
5.1759 E-07 (25)


Delta_K
2.06 E-06

1.89466 E-06 (33)


delta_j
6.76 E-08

6.7014 E-08 (11)


delta_k
2.41 E-07

2.4237 E-07 (34)









Phi_J
-
10.5 E-13
-
1.453 E-13 (68)


Phi_JK
56.9 E-13

8.37 E-13 (45)

Phi_KJ -
24.7 E-11
-
1.094 E-11 (10)


Phi_K
3.68 E-11

2.5690 E-11 (93)

phi_j -
4.39 E-13




phi_jk -
2.15 E-12




phi_k
5.18 E-12






 









 








[1] P.H.Turner, M.J.Corkill. and A.P.Cox, J.Phys.Chem. 83(11),1473(1979).


[2] P.N.Ghosh, A.Bauder, and H.H.Gnthard, Chem.Phys. 53,39(1980).

[3] V.Sironneau, P.Chelin, F.Kwabia Tchana, I.Kleiner, O.Pirali, P.Roy, J.-C.Guillemin, J.Orphal, L.Marguls, R.A.Motiyenko, S.A.Cooke, W.J.Youngblood, A.Agnew, and C.T.Dewberry, J.Mol.Spectrosc. 267,92(2011).






















Nitrous Acid
Ethyl Nitrite
tert-Butyl Nitrite




 









 









Table of Contents




Molecules/Nitrogen




 








 













CH3ONO.html






Last Modified 3 Jan 2016