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C6H5NC
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Isocyanobenzene |
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Calculation of the nitrogen nqcc's
in isocyanobenzene was made here on a molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Kasten et al. [1] in Table 1. Structure parameters are
given in Table 2, atomic coordinates in Table 3, and rotational
constants in Table 4. |
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In Table 1, RMS is the root mean square differene between calculated and
experimental nqcc's (percent of average experimental nqcc). RSD
is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for
calculation of the nqcc's. |
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Table 1. Nitrogen nqcc's in Isocyanobenzene (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.418 |
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0.4115(70) |
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Xbb |
- |
0.436 |
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0.3858(79) |
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Xcc |
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0.018 |
- |
0.0257(79) |
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RMS |
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0.039 (14 %) |
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RSD |
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0.030 (1.3 %) |
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| Table 2. Isocyanobenzene and Benzonitrile. B3P86/6-31G(3d,3p) ropt molecular structure parameters (Å
and degrees). |
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C6H5NC |
C6H5CN |
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C(1)C(2) |
1.3949 |
1.3988 |
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C(2)C(3) |
1.3876 |
1.3871 |
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C(3)C(4) |
1.3910 |
1.3909 |
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C(1)N |
1.3799 |
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NC(7) |
1.1749 |
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C(2)H(2) |
1.0835 |
1.0839 |
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C(3)H(3) |
1.0844 |
1.0844 |
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C(4)H(4) |
1.0843 |
1.0849 |
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C(6)C(1)C(2) |
120.85 |
120.21 |
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C(1)C(2)C(3) |
119.22 |
119.61 |
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C(2)C(3)C(4) |
120.36 |
120.18 |
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C(3)C(4)C(5) |
119.99 |
120.21 |
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C(1)C(2)H(2) |
119.36 |
119.54 |
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C(2)C(3)H(3) |
119.50 |
119.71 |
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| Table 3. Isocyanobenzene. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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C(7) |
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3.1278 |
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0.0 |
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N |
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1.9529 |
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0.0 |
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C(1) |
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0.5730 |
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0.0 |
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C(2,6) |
- |
0.1154 |
± |
1.2132 |
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C(3,5) |
- |
1.5030 |
± |
1.2046 |
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C(4) |
- |
2.1985 |
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0.0 |
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H(2,6) |
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0.4436 |
± |
2.1413 |
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H(3,5) |
- |
2.0438 |
± |
2.1450 |
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H(4) |
- |
3.2829 |
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0.0 |
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| Table 4. Isocyanobenzene. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
5700.0 |
5659.5190 |
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B |
1646.4 |
1639.7757 |
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C |
1277.4 |
1271.1538 |
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[1] W.Kasten, H.Dreizler, and U.Andresen,
Z.Naturforsch. 41a,1302(1986). |
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HNC |
HCCNC |
CH3NC |
(CH3)3CNC |
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CNCN |
CF3NC |
CH2CHNC |
CH3CH2NC |
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Benzonitrile |
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Isocyano-pentafluorobenzene |
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Table of Contents
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Molecules/Nitrogen |
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C6H5NC.html |
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Last
Modified 11 Nov 2003 |
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