C6H5COOH






 









Deuterium and Oxygen


Nuclear Quadrupole Coupling Constants


in Benzoic Acid


 







 
 
Calculation of the nqcc's of the OD deuterium and the C-O and C=O oxygens in benzoic acid was made on the B3P86/6-31G(3d,3p) optimized molecular structure.  These calculated coupling constants are given in Tables 1 - 3.  Structure parameters are given in Table 4.
 
In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation of the model for calculation of the nqcc's. 
 

 








   







Table 1.  Deuterium nqcc's in C6H5COOD (kHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt.
   






2H Xaa 261.3
Xbb - 110.6
Xcc - 150.7
|Xab|   64.6
 
RSD 1.1 (0.9 %)
 
Xxx - 121.5
Xyy - 150.7
Xzz 272.2
ETA 0.107
Øz,a   9.57
Øa,OD 11.07
Øz,OD   1.49
 


 







 

   







Table 2.  17O (C-O) nqcc's in C6H5CO17OH (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
 
Calc. [a] B1B95/6-311++G(3df,3p)
Calc. [b] B1LYP/6-311++G(3df,3p)
Calc. [c] B3LYP/6-311++G(3df,3p)
   








Calc. [a]

Calc. [b]
Calc. [c]
   






Xaa - 6.456 - 6.511 - 6.509
Xbb - 0.176 - 0.189 - 0.152
Xcc 6.633 6.700 6.661
|Xab| 4.252 4.336 4.333
 
RSD 0.039 (1.4 %) 0.041 (1.4 %) 0.044 (1.5 %)
 
Xxx 1.969 2.016 2.043
Xyy 6.633 6.700 6.661
Xzz - 8.602 - 8.716 - 8.704
ETA 0.542 0.537 0.530
Øz,a 26.78 26.95 26.87
Øa,CO 63.89 63.89 63.89
Øz,CO 37.11 36.94 37.02
 








   







Table 3.  17O (C=O) nqcc's in C6H5C17OOH (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
 
Calc. [a] B1B95/6-311++G(3df,3p)
Calc. [b] B1LYP/6-311++G(3df,3p)
Calc. [c] B3LYP/6-311++G(3df,3p)
   








Calc. [a]

Calc. [b]
Calc. [c]
   






Xaa 5.218 5.224 5.199
Xbb - 0.179 - 0.203 - 0.210
Xcc - 5.038 - 5.022 - 4.989
|Xab| 5.718 5.766 5.747
 
RSD 0.039 (1.4 %) 0.041 (1.4 %) 0.044 (1.5 %)
 
Xxx - 3.803 - 3.861 - 3.858
Xyy - 5.038 - 5.022 - 4.989
Xzz 8.841 8.883 8.846
ETA 0.140 0.131 0.128
Øz,a 32.37 32.40 32.40
Øa,CO 58.05 58.05 58.05
Øz,CO 89.58 89.55 89.55
 
 
 
Table 4.  Benzoic Acid.  Molecular structure parameters, ropt (Å and degrees).
 
C(1)C(2) 1.3959 C(1)C(2)H(2) 118.50
C(2)C(3) 1.3865 C(2)C(3)H(3) 120.00
C(3)C(4) 1.3922 C(3)C(4)H(4) 119.88
C(4)C(5) 1.3912 C(4)C(5)H(5) 120.04
C(5)C(6) 1.3883 C(5)C(6)H(6) 120.63
C(6)C(1) 1.3959
C(2)H(2) 1.0841 C(1)C(7) 1.4797
C(3)H(3) 1.0846 C(7)O(8) 1.2086
C(4)H(4) 1.0851 C(7)O(9) 1.3489
C(5)H(5) 1.0846 O(9)H(10) 0.9674
C(6)H(6) 1.0833 C(6)C(1)C(7) 121.97
C(6)C(1)C(2) 120.11 C(1)C(7)O(8) 124.88
C(1)C(2)C(3) 119.91 C(1)C(7)O(9) 113.17
C(2)C(3)C(4) 119.93 C(7)O(9)H(10) 105.64
C(3)C(4)C(5) 120.26
C(4)C(5)C(6) 120.03
C(5)C(6)C(1) 119.75
 

 








HCOOH CF3COOH
 
 
M.Onda, M.Asai, K.Takise, K.Kuwae, K.Hayami, A.Kuroe, M.Mori, H.Miyazaki, N.Suzuki, and I.Yamaguchi, J.Mol.Struct. 482-483,301(1999).
 

 








Table of Contents



Molecules/Deuterium
Molecules/Oxygen
 

 













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Last Modified 29 Oct 2004