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C4O3H2
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in Maleic Anhydride |
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Calculation was made of the 17O nqcc's in maleic
anhydride on the substitution structure of Steifvater [1]. These nqcc's
are shown in Table 1. Structure parameters are shown in Table 2. |
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In Table 1, subscripts a,b,c refer to the principal
axes of the inertia tensor, subscripts 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 plane of the molecule.
Ø (degrees) is the angle between its subscripted parameters. ETA
= (Xxx - Xyy)/Xzz. |
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RSD is the residual standard deviation of the B1LYP/6-311++G(3df,3p) model for calculation of the nqcc's. |
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Table 1. Oxygen
nqcc's in Maleic Anhydride (MHz). Calculation was made with the B1LYP/6-311++G(3df,3p) model on the rs structure [1]. |
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Calc. |
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Expt. |
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17O(1) |
Xaa |
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7.813 |
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Xbb |
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2.174 |
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Xcc |
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5.639 |
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RSD |
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0.041 (1.4 %) |
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17O(2) |
Xaa |
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1.419 |
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Xbb |
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8.527 |
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Xcc |
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7.108 |
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|Xab| |
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4.126 |
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Xxx |
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- 2.908 |
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Xyy |
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- 7.108 |
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Xzz |
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10.016 |
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Øx,a |
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21.71 |
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Øa,CO |
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19.84 |
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Øx,CO |
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1.87 |
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| Table 2. Maleic Anhydride. Molecular structure parameters, rs [1] (Å
and degrees). |
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O(1)C(2) |
1.38763(10) |
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C(2)C(3) |
1.48493(25) |
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C(3)C(4) |
1.33310(40) |
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C(2)O(2) |
1.19624(6) |
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C(3)H(3) |
1.07906(30) |
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C(5)O(1)C(2) |
108.06(1) |
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O(1)C(2)C(3) |
108.07(0) |
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C(2)C(3)C(4) |
107.90(1) |
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O(1)C(2)O(2) |
122.32(1) |
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C(3)C(2)O(2) |
129.61(1) |
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C(2)C(3)H(3) |
122.10(1) |
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C(4)C(3)H(3) |
129.99(1) |
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[1] O.L.Steifvater, Z.Naturforsch. 33a,1480(1978). |
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Furan |
4H-Pyran-4-one |
4H-Pyran-4-thione |
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Table of Contents |
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Molecules/Oxygen |
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C4O3H2.html |
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Last
Modified 28 Jan 2005 |
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