Acridine


 

 








Nitrogen


Nuclear Quadrupole Coupling Constants

in Acridine


 







 
 
Nitrogen nqcc's in acridine were determined by McNaughton et al. [1].
 
Calculation of the nqcc's was made here on molecular structures derived by B3P86/6-31G(d,p), B3P86/6-31G(3d,3p), and B3LYP/6-311G(d,p) optimizations.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2.  Rotational constants are compared in Table 3.
 
In Table 1, 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 nqcc's.
 
 
   







Table 1.   14N nqcc's in Acridine (MHz).  Calculation was made on (1) B3P86/6-31G(d,p), (2) B3P86/6-31G(3d,3p), and (3) B3LYP/6-311G(d,p) optimized structures.
   








Calc. (1)

Calc. (2) Calc. (3)
Expt. [1]
   






Xaa 1.621 1.612 1.646 1.5754(52)
Xbb - 4.474 - 4.480 - 4.503 - 4.4662(24)
Xcc 2.853 2.868 2.858 2.8908
 
RMS 0.034 (1.2 %) 0.026 (0.88 %) 0.050 (1.7 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
Table 2.  Acridine.  NC bond lengths and CNC angle (Å and degrees).  Complete structure parameters are given here in Z-matrix format.
 
ropt (1) = B3P86/6-31G(d,p)
ropt (2) = B3P86/6-31G(3d,3p)
ropt (3) = B3LYP/6-311G(d,p)
 
ropt (1) ropt (2) ropt (3)

 
NC 1.3395 1.3380 1.3406
CNC 118.35 118.32 118.63
 
 
 
 
Table 3.  Acridine.  Rotational Constants (MHz).
 
ropt (1) = B3P86/6-31G(d,p)
ropt (2) = B3P86/6-31G(3d,3p)
ropt (3) = B3LYP/6-311G(d,p)
 
  Calc. ropt (1) Calc. ropt (2) Calc. ropt (3)    Expt. [1]
A     2163.9     2169.3     2160.9 2154.360021(57)
B       468.0       469.3       466.5   466.574967(27)
C       384.8       385.8       383.7   383.643020(21)
 
 
[1] D.McNaughton, P.D.Godfrey, R.D.Brown, S.Thornwirth, and J.-U.Grabow, Astrophys.J. 678,309(2008); Abstract 33, HRMS, 20th Colloquium, Dijon, France, 2007.

 








 








Pyridine Quinoline Isoquinoline
Phenanthridine 1,10-Phenanthroline
 

 








Table of Contents



Molecules/Nitrogen
 

 













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Last Modified 18 Jan 2009