Cl2HCCH=NOH




 









Chlorine


Nuclear Quadrupole Coupling Constants

in (E)-Dichloroacetaldehyde Oxime

 







 
 
The microwave spectrum of (E)-dichloroacetaldehyde oxime was assigned by Sakaizumi et al. [1]: "The hyperfine splittings of absorption lines owing to the chlorine and nitrogen nuclei were too small to be observed." 
 
Calculation of the nqcc's was made here on a structure given by MP2/6-311+G(3df,3pd) optimization with ~re corrected CCl bond length.  These nqcc's are given in Table 1, structure parameters 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.  Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (aside from uncertainties in the optimized structure).
 
  
 
   






Table 1.  Chlorine nqcc's in (E)-35Cl2HCCH=NOH (MHz).  Calculation was made on the MP2/6-311+G(3df,3pd) optimized structure.
   





 


Calc.
Expt.
   






35Cl Xaa   8.82
 
Xbb -
 40.21
Xcc 31.39
Xab - 46.89
Xac 14.46
Xbc 23.50
  
RSD 0.49 (1.1 %)
  
Xxx 37.19
Xyy 38.52
 
Xzz -
 75.72
ETA 0.0177
Øz,CCl
   
 
 
Table 2.  (E)-Cl2HCCH=NOH  Selected structure parameters, ropt = MP2/6-311+G(3df,3pd) with ~re for CCl (Å and degrees).  Complete structure is given here in Z-matrix format.
 
 Point Group: CS   ropt 

CCl 1.7755
CC 1.4835
CN 1.2770
NO 1.3864
OH 0.9618
CCCl 109.75
ClCCl 110.47
CCN 116.69
CNO 111.07
NOH 102.60
 
 
Table 3.  (E)-35Cl2HCCH=NOH  Rotational Constants (MHz).
 
   ropt     Expt [1]
A 3150.42 3149.62(24)
B 1376.32 1368.304(13)
C 1002.05   996.960(5)
 
 

[1]  T.Usami, N.Kuze, T.Sakaizumi, O.Ohashi, J.Mol.Struct. 479,103(1999).

 








 







(Z)-Chloroacetaldehyde oxime Formaldehyde oxime
(E)-Chloroacetaldehyde oxime
 

 








Table of Contents




Molecules/Chlorine



 

 













ECl2HCCHNOH.html






Last Modified 25 Oct 2009