Computational and ultraviolet photoelectron spectroscopic evidence that (Z)-2-methyl-1,3-pentadiene prefers twisted s-cis conformers in the gas phase
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A redetermination of the ultraviolet photoelectron (pe) spectrum of (Z)-2-methyl-1,3-pentadiene has led to a correction of the published spectrum. By studying (Z)-2-methyl-1,3,-pentadiene (1a) and (E)-2-methyl-1,3-pentadiene (1b) with MMX, MNDO, AM1, and abinitio MO computational methods and pe spectroscopy, we have shown that a combination of these methods provides useful insights on the conformational behaviour of methyl-substituted 1,3-dienes in the gas phase. Synthetic pe spectra, derived from the computed potential energy surfaces and angle-dependent orbital energies, are in good agreement with experiment. Thus, the E isomer prefers the s-trans conformer but the Z isomer prefers twisted s-cis conformations in the gas phase.
2020 ◽
Vol 11
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pp. 5120-5131
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2011 ◽
Vol 501
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pp. 554-561
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2005 ◽
Vol 718
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pp. 93-104
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2013 ◽
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pp. 1350003
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1994 ◽
Vol 116
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pp. 10645-10656
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