Molecular structure and conformation of cis-1,3- dichloro-1-propene as determined by gas phase electron diffraction |
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Authors: | Quang Shen |
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Institution: | Department of Chemistry, Colgate University, Hamilton, New York 13346 U.S.A. |
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Abstract: | The molecular structure and conformation of cis-1,3-dichloro-1-propene have been determined by gas phase electron diffraction at a nozzle temperature of 90°C. The molecule exists in a form in which the chlorine atom of the methyl group and the carbon-carbon double bond are gauche to one another. The results for the distance (rg) and angle (∠α) parameters are: r(C-H) = 1.078(10)Å, r(CC) = 1.340(5)Å, r(C-C) = 1.508(7)Å, r( =C-Cl) = 1.762(3)Å, r(C-Cl) = 1.806(3)Å, ∠Cl-C-C = 111.7°(1.8), ∠(CC-C) = 125.5°(1.5), ∠Cl-CC = 124.6°(1.6) and ∠H-C-Cl = 111°(5). The torsion-sensitive distances close to the gauche form can be approximated using a dynamic model with a quartic double minimum potential function of the form V(Φ) = V01 + (4 - 2()2], where Vo = 1.1(8) kcal mol?1 and Φ0 = 56°(5) (Φ = 0 corresponds to the anti form). |
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