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CH2=CH-CCH
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Deuterium |
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Nuclear
Quadrupole Coupling Constants |
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in Vinyl Acetylene
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Deuterium nqcc's were measured in mono- and di-deuterated vinyl acetylene
by Thorwirth et al. [1], which authors also determined an reSE structure. Calculation of the deuterium nqcc's
was made here on this structure. These latter are compared with the experimental
values in Tables 1 and 2. Structure parameters
are given in Z-matrix format
in Table 3. |
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Vinyl Acetylene: Atomic Numbering
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Table 1. Deuterium nqcc's
in mono-deuterated CH2=CH-CCH (kHz). Calculation was made
on the reSE structure. |
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Calc. |
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Expt. [1] |
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D(5)
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Xaa |
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- 88.0
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- 83.8(23)
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Xbb |
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189.4
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183.2(32)
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D(6)
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Xaa |
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166.8
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161.0(21)
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Xbb |
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- 64.6
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- 54.4(94)
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D(7)
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Xaa |
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- 78.6
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- 75.0(24)
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Xbb |
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180.2
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175.8(35)
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D(8)
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Xaa |
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197.1
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192.5(24)
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Xbb |
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- 88.7
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- 76.8(80)
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Table 2. Deuterium nqcc's
in di-deuterated CH2=CH-CCH (kHz). Calculation was made
on the reSE structure. |
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Calc. |
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Expt. [1] |
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D(5)
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Xaa |
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- 86.8
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- 80.2(34)
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Xbb |
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188.3
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178.3(56)
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D(8)
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Xaa |
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193.7
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188.5(23)
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Xbb |
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- 85.3
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D(6)
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Xaa |
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168.9
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Xbb |
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- 66.6
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D(8)
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Xaa |
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196.7
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188.5(35)
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Xbb |
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- 885
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D(7)
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Xaa
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- 77.1
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- 72.8(45)
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Xbb
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178.7
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161.5(88)
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D(8)
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Xaa
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199.3
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192.4(22)
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Xbb
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- 90.9
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- 94.(14)
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| Table 3. Vinyl Acetylene:
Molecular structure parameters, reSE [1] (Å and
degrees). |
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C
C 1 R1
C 2 R2 1 A1
C 3 R3 2 A2 1 D1
H 1 R4 2 A3 3 D2
H 1 R5 2 A4 3 D3
H 2 R6 1 A5 5 D4
H 4 R7 3 A6 2 D5
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R1 1.3381
R2 1.4267
R3 1.2072
R4 1.0798
R5 1.0798
R6 1.0819
R7 1.0617
A1 123.33
A2 -178.48
A3 121.21
A4 120.51
A5 120.07
A6 -179.21
D1 0.
D2 0.
D3 180.
D4 180.
D5 0.
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[1] S.Thorwirth, M.E.Harding, J.B.Dudek, and M.C.McCarthy, J.Mol.Spctrosc. 350,10(2018). |
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Table of Contents |
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Molecules/Deuterium |
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CH2CHCCH.html |
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Last
Modified 9 Aug 2019 |
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