Add time:07/15/2019         Source:sciencedirect.com

From its microwave rotational spectrum, 6-methyl-3-heptyne (MHept, ethyl isobutyl acetylene) has been characterized in two conformations of Cs and C1 symmetry with the opposing alkyl groups arranged syn-eclipsed or nearly so about the CC axis. The dominant interaction determining the dihedral angle about the CC axis is the small dispersion attraction between the separated ethyl and isobutyl groups. The three lowest energy conformers of 2-methylpentane (MPane), MHept without CC, have been characterized from their microwave spectra. MPane has more conformations than MHept because the C3C4 bond in MPane has a substantial ethane-like barrier supporting gauche and anti conformations while MHept’s tiny C2(C3C4)C5 torsional barrier has only a single minimum. Ab initio calculations of both compounds at the MP2/6-311+G(d,p) level agree with the experimental results.

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