AB initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene

Details AB initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene AB initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene

Sep 1986

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1986apj...308l..31d&link_type=abstract

Astrophysical Journal, Part 2 - Letters to the Editor (ISSN 0004-637X), vol. 308, Sept. 1, 1986, p. L31-L35.

Other

35

Cyclic Hydrocarbons, Interstellar Chemistry, Isomers, Metastable State, Molecular Orbitals, Molecular Rotation, Molecular Structure, Vibrational Spectra

Scientific paper

The discovery of cyclopropenylidene in space suggests that other C3H2 isomers may be present, and a tentative detection of one such isomer, propargylene (HCCCH), has been reported. Ab initio molecular orbital theory has been used to characterize five low-lying, metastable isomers of cyclopropenylidene. Extended calculations including the electron correlation energy, show that the lowest in energy is singlet propadienylidene, followed by propargylene; the singlet and triplet of the latter are too close in energy to allow an assignment of the ground state; triplet propadienylidene is at a significantly higher energy. Rotational frequencies computed to an expected accuracy of + or - 1 -2 percent do not confirm the tentative detection of propargylene in space, although the discrepancy between theory and the observation is not so great as to unequivocally rule out this possibility.

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