Add time:08/14/2019         Source:sciencedirect.com

The geometries of two trans- and two cis-2-vinylcycloprop-1-yl rotamers were optimized completely at the STO-3G level. The trans-(s-trans)2-vinylcycloprop-1-yl structure is predicted to be the most stable by both the STO-3G optimizations and by single-point 3-21G∗(5d)//STO-3G computations. The geometries of 2-cyclopenten-1-yl, (E,E)-1,4-pentadien-3-yl and trans-(s-trans)-2-vinylcycloprop-1-yl were also optimized completely using the 3-21G∗ (5d) basis set. The ground state of the 1,4-pentadien-3-yl radical is predicted to lie about 50.1 kJ mol− above that of 2-cyclopenten-1-yl, which is in good agreement with thermochemical data which give an enthalpy difference of 47.3 kJ mol−. The minimum energies required for the formation of trans-(s-trans)-2-vinylcycloprop-1-yl by ring contraction of 2-cyclopenten-1-yl and by ring closure of (E,E)-1,4-pentadien-3-yl are predicted to be 157 kJ mol− and 107 kJ mol−, respectively. Both processes are energetically feasible; in the absence of collisional stabilization the minimum excess energy remaining in the 2-cyclopenten-1-yl and (E,E)-1,4-pentadien-3-yl radicals formed by C-CH3 cleavage in the photolysis of 3-methylcyclopentene and 3-METHYL-1,4-PENTADIENE (cas 1115-08-8) at 184.9 nm is estimated to be about 250 kJ mol−1 and 265 kJ mol−1, respectively.

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