HCC-CH2NC
























 






Nitrogen


Nuclear Quadrupole Coupling Constants


in 1-Isocyanoprop-2-yne


 








 








Calculation of the 14N nqcc's in 1-isocyanoprop-2-yne was made here on ropt structures given by MP2/aug-cc-pVTZ and PBE1PBE/aug-cc-pVTZ optimizations.











Calculated and experimental nqcc's [1] are compared in Table 1.  Structure parameters are given 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.  ETA = (Xxx - Xyy)/Xzz.  Ø (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 1-Isocyanoprop-2-yne (MHz).  Calculation was made on the (1) MP2/aug-cc-pVTZ and (2) PBE1PBE/aug-cc-pVTZ ropt structures.
 










Calc (1)
Calc (2)
Expt. [1]
 








Xaa
0.353
0.336
0.2903(78)

Xbb
0.002
 -
 0.016
0.0106(80)

Xcc -
 0.355
 -
 0.320
 -
 0.3009(80)

|Xab|
0.577
0.529












RMS
0.048 (24. %)
0.033 (16. %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx -
 0.425
 -
 0.398



Xyy -
 0.355 -
 0.320



Xzz
0.780
0.717



ETA -
 0.0909
 -
 0.109



Øz,a
36.53
35.76



Øa,NC
35.53
34.87



Øz,bi
  1.00
  0.90













 








 







 



Table 2. 1-Isocyanoprop-2-yne: MP2/aug-cc-pVTZ and PBE1PBE/aug-cc-pVTZ ropt structure parameters (Å and degrees).






 C
 H,1,B1
 H,1,B2,2,A1
 C,1,B3,2,A2,3,D1,0
 C,4,B4,1,A3,2,D2,0
 H,5,B5,4,A4,1,D3,0
 N,1,B6,4,A5,5,D4,0
 C,7,B7,1,A6,4,D5,0


         MP2     PBE1PBE

 B1=1.08980169
 B2=1.08980169
 B3=1.45949626
 B4=1.21305467
 B5=1.06224049
 B6=1.42642179
 B7=1.18071059
 A1=108.0536149
 A2=110.34053028
 A3=179.25619776
 A4=179.54940416
 A5=111.75110058
 A6=179.0697785
 D1=-120.71370946
 D2=59.66790519
 D3=180.
 D4=180.
 D5=180.
  B1=1.09353055
 B2=1.09353055
 B3=1.45591181
 B4=1.19692585
 B5=1.06400815
 B6=1.41782772
 B7=1.16523169
 A1=107.20792816
 A2=109.84369391
 A3=178.73259962
 A4=179.57882885
 A5=112.93037281
 A6=179.12164757
 D1=-119.31178665
 D2=58.8423877
 D3=180.
 D4=180.
 D5=180.



 













Table 3. 1-Isocyanoprop-2-yne:  MP2/aug-cc-pVTZ, PBE1PBE/aug-cc-pVTZ, and Experimental Rotational Constants (MHz).







MP2 PBE1PBE   Expt [1]






A
 20114.
 21035.
 20527.875(33)

B
   3079.
   3075.
   3074.6060(65)

C
   2715.
   2728.
   2714.5243(62)



 








 








[1] M.Krüger and H.Dreizler, Z.Naturforsch. 45a,986(1990).

 








 








HCC-CH2CN
 CH3NC
 CH2=CHNC
 CH3CH2NC

g-CH3CH2CH2NC







 








 








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Last Modified 1 Jan 2016