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INCO |
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Iodine and Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Iodine Isocyanate |
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127I and 14N nqcc's in INCO
were determined by Jemson et al. [1], which authors also determined partial ro structures. |
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Calculation was made here of the nqcc's on these ro structures. These calculated nqcc's are compared with the experimental
values in Tables 1 and 2. Molecular structure parameters are given in Table 3. |
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In Tables 1 and 2, 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 for the B1LYP/6-311G(df,p) model for calculation of the
iodine nqcc's, and B3PW91/6-311+G(df,pd) model for calculation of the
nitrogen nqcc's. These may be taken as estimates of the
uncertainties in the calculated nqcc's. |
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Subscripts a,b,c refer to the principal axes of the inertia
tensor; 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 molecular plane. Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. 127I
nqcc's in INCO (MHz). Calculation was made
on the ro structures, designated I, II, and III (see Table 3). |
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Calc I |
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Calc II
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Calc III |
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Expt. [1] |
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Xaa |
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2255.8 |
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2240.6 |
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2226.1 |
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2238.33(75) |
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Xbb |
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768.3 |
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757.4 |
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747.0 |
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751.75 * |
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Xcc |
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1487.5 |
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1483.2 |
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1479.1 |
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1486.58(41) |
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|Xab| |
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1695.9 |
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1692.0 |
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1682.9 |
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1671.81(14) |
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RMS |
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13.9 (0.93 %) |
4.0 (0.27 %) |
8.7 (0.58 %) |
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RSD |
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15.2 (1.23 %) |
15.2 (1.23 %) |
15.2 (1.23 %) |
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Xxx |
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1528.4 |
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1518.9 |
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1505.9 |
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1499.5(12) |
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Xyy |
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1487.5 |
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1483.2 |
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1479.1 |
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1486.58(41) |
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Xzz |
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3015.8 |
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3002.1 |
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2985.0 |
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2986.1(15) |
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ETA |
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0.0136 |
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0.0119 |
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0.0090 |
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Øz,a |
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24.14 |
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24.23 |
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24.27 |
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24.10(1) |
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Øa,IN |
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25.03 |
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25.20 |
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25.32 |
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Øz,IN |
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0.89 |
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0.97 |
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1.05 |
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* Calculated here from Xaa and Xbb - Xcc = -734.830(80) MHz. |
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Table 2. 14N
nqcc's in INCO (MHz). Calculation was made
on the ro structures, designated I, II, and III (see Table 3). |
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Calc I |
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Calc II
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Calc III |
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Expt. [1] |
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Xaa |
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3.456 |
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3.343 |
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3.196 |
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X- * |
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1.158 |
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1.522 |
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2.003 |
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1.496(18) |
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Xbb |
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1.149 |
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0.910 |
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0.597 |
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Xcc |
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2.307 |
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2.432 |
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2.599 |
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|Xab| |
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1.211 |
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1.120 |
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1.049 |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.448 |
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1.187 |
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0.868 |
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Xyy |
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2.307 |
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2.432 |
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2.599 |
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Xzz |
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3.755 |
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3.620 |
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3.467 |
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ETA |
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0.229 |
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0.344 |
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0.499 |
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Øz,a |
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13.87 |
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13.89 |
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14.48 |
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Øz,IN ** |
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11.16 |
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11.31 |
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10.84 |
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Øz,NC |
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44.62 |
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46.62 |
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49.74 |
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* X- = Xbb - Xcc. ** The z-principal axis is "tangent" to the INC "arc". |
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| Table 3. INCO. Molecular structure parameters, partial ro
[1] (Å and degrees). NC and CO are fixed to values in
ClNCO. NCO is held fixed in a given structural determination. |
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ro I |
ro II |
ro III |
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IN |
2.005 |
2.016 |
2.032 |
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NC |
1.225 |
1.225 |
1.225 |
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CO |
1.162 |
1.162 |
1.162 |
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NCO |
180. |
176. |
170.87 |
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INC |
124.22 |
122.07 |
119.42 |
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[1] H.M.Jemson, W.Lewis-Bevan, N.P.C.Westwood, and M.C.L.Gerry, J.Mol.Spectrosc. 119,22(1986). |
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HNCO |
ClNCO |
BrNCO |
INNN |
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Table of Contents |
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Molecules/Iodine |
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Molecules/Nitrogen |
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INCO.html |
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Last
Modified 11 Dec 2008 |
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