Abinitio Study of the Identity of the Reaction-Product between C-3 and Water in Cryogenic Matrices
by Liu, R. F.; Zhou, X. F.; Pulay, P.
Geometry optimization, energy calculation, and ab initio vibrational analysis were carried out on different conformers Of singlet and triplet hydroxyethynylcarbene and 3-hydroxypropadienylidene. They are probable products of thc reaction C3 + H2O. Theoretical methods used include restricted Hartree-Fock, unrestricted Hartree-Fock natural orbital-complete active space, and Moller-Plesset perturbation theory. By comparing the calculated harmonic frequencies (empirically scaled by 0.9) with observed FTIR frequencies of the product of the reaction C3 + H2O in cryogenic matrices, it appears likely that the product is singlet 3-hydroxypropadienylidene instead of thc previously proposed hydroxyethynylcarbene.
- Journal
- Journal of Physical Chemistry
- Volume
- 96
- Issue
- 14
- Year
- 1992
- Start Page
- 5748-5752
- URL
- https://dx.doi.org/10.1021/j100193a018
- ISBN/ISSN
- 0022-3654
- DOI
- 10.1021/j100193a018