Computational and Matrix Isolation Studies of (2- and 3-Furyl)methylene
PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY
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2- and 3-Furylmethylene were investigated using both ab initio molecular orbital calculations and matrix isolation spectroscopy. Initial approaches to 2-furylmethylene were via the diazirine precursor. However, its synthesis was never realized. We therefore formed the diazo precursor for both compounds and purified them in preparation for matrix isolation. Ab initio calculations on 2-furylmethylene predict that the o 0 deg conformer 2.2 to be more stable than the o 180 deg conformer 2.1 in both the singlet and triplet states Additionally, the energy barrier for ring fragmentation of the singlet carbene is predicted to be - 2.5 Kcalmol. For 3-furylmethylene, two different levels of theory predict the opposite ground state multiplicity.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy