




















C_{10}H_{19}NO



















































Nitrogen 



Nuclear
Quadrupole Coupling Constants 


in ()Lupinine transCG

































Calculation of the
nitrogen nqcc's in ()lupinine, transCG was made here on r_{opt} molecular structures given by B3P86/631G(d,p) and B3P86/631G(3d,3p) optimization. These are compared with the
experimental nqcc's [1] in Table 1. Structure parameters are given here in Zmatrix format, rotational constants in Table 2.













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 = (X_{xx}  X_{yy})/X_{zz}. 












RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation of the B3PW91/6311+G(df,pd) model for calculation of nitrogen nqcc's. 
































Table 1. ^{14}N nqcc's in ()Lupinine, transCG (MHz). Calculation was made
on the (1) B3P86/631G(d,p) and (2) B3P86/631G(3d,3p) r_{opt} molecular structures. 













Calc (1)


Calc (2)


Expt [1] 











X_{aa} 

2.041


2.038


1.9973(93)



X_{bb} 

1.093


1.063


1.062(13)



X_{cc} 


3.134



3.101



3.059(22)



X_{ab} 

0.616


0.625





X_{ac} 


1.326



1.323





X_{bc} 

2.707


2.726














RMS 

0.053 (2.6 %)

0.034 (1.7 %)




RSD 

0.030 (1.3 %) 
0.030 (1.3 %) 












X_{xx} 

2.344


2.343





X_{yy} 

2.424


2.421





X_{zz} 
 
4.768



4.764





ETA 

0.0169


0.0162










































Table 2. ()Lupinine, transCG Rotational Constants (MHz). Calculation was made
on the (1) B3P86/631G(d,p) and (2) B3P86/631G(3d,3p) r_{opt} molecular structures. 







_{ } 

r_{opt}(1) 
r_{opt}(2)_{} 
Expt [1] 








A

1436.2

1429.1

1414.12625(12)



B

813.3

817.6

811.67170(13)



C

678.6

678.9

671.53001(15)
























[1] M.K.Jahn, D.Dewald, M.VallejoLópez, E.J.Concinero, A.Lesarri, and J.U.Grabow, J.Phys.Chem. A 117,13673(2013).























Scopoline
 Tropinone

Anabasine

Nicotine























Table of Contents 





Molecules/Nitrogen 






























Lupinine.html 






Last
Modified 30 Sept 2013 









