Abstract
Details of the molecular structures and properties of three novel hypothetical hydrocarbons that could possess inverted carbon atoms are revealed through post-Hartree−Fock ab initio calculations. Their molecular geometries were optimized at the MP2 and DFT levels in conjunction with the 6-31G(d,p) and 6-311++G(d,p) basis sets. The calculated vibrational frequencies confirm that the predicted geometries represent minimum energy structures. The theoretically predicted chemical shifts reflect the unusual stereochemistry at the bridgehead atoms. All theoretical data indicate that for the studied molecules three carbon atoms are located approximately in a plane with the corresponding bridgehead atom.
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