Add time:08/05/2019         Source:sciencedirect.com

The structures of trans-2-butenoyl chloride (crotonyl chloride) and 3-methyl-2-butenoyl chloride have been investigated by gas-phase electron diffraction at 343 and 336 K, respectively. Trans-2-Butenoyl chloride consists of a mixture of two conformer with the double bonds anti or syn to each other, while only the syn conformer was identified for 3-methyl-2-butenoyl chloride. The values with estimated 2 δ uncertainties of the principal distances (ra) and angles (∠c) for trans-2-butenoyl chloride are: δ(CH) = 1.097(13) Å, r(C=O) = 1.199(4) Å, r(C=C) = 1.349(7) Å, r(=CC=) = 1.473(9) Å, r(=CCH3) = 1.517(8) Å, r(CCl) = 1.800(6) Å, ∠CtC=C = 125.8(7)°, ∠CCCl) = 114.4(6)°, ∠COC=C = 126.8(1.4)°, ∠C=CCH3 = 128.0(1.6)°, ∠C=CH = 122.0 (assumed), ∠CH) = 112.1(4.0)°, ø1 (O=CC=C torsior angle for the syn conformer) = 160.8(15.8)°, ø2 (C=CCH torsion angle) = 0.0°, δA (r.m.s. torsional amplitude for the anti conformer) = 19.6(13.0)° and XA (the mole fractions of the anti conformer) = 0.53(11)°. For 3-methyl-2-butenoyl chloride the corresponding parameters are: (r(C−H) = 1.093(7) Å, r(C=O) = 1.182(4) Å, r(C=C) = 1.333(7) Å, r(=CC=) = 1.467(8) Å, r(CCH3) = 1.496(5) Å, r(CCl) = 1.800(5) Å, ∠(CC=O) = 128.3(6)°, ∠CCCl) = 111.7(4)°, ∠COC=C = 127.1(8)°, ∠C=CCH, (trans) = 121.3(1.2)°, ∠C=CCH3 (cis) = 122.5(1.0)°, ∠C=CH) = 120.7(7.5)°, ∠CCH) = 111.4(1.3)°, ø, = 160.0° and φ2 = φ3 (C=CCH torsion angle) = 0.0°.

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