62 research outputs found
Spin-coupled description of aromaticity in the retro DielsâAlder reaction of norbornene
The electronic rearrangements along the lowest-energy path for the gas-phase retro DielsâAlder reaction of norbornene are monitored using spin-coupled theory. We find that the most dramatic changes to the electronic structure occur in a relatively narrow interval in which the system passes through a geometry at which it can be considered to be significantly aromatic. We provide an estimate of the vertical resonance energy. Our results are consistent with the anticipated synchronous âaromaticâ nature of this reaction, but we find that the key changes occur a little before the actual transition state is reached
The Lowest Singlet and Triplet States of o-Benzyne: Spin-Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries
Catalytic Chemistry of Furan and Thiophene: ab initio calculations using the spin-coupled valence bond method of the interaction between furan and thiophene and a positively charged centre
Spectrophotometric study of the reaction of titanium(IV) and hydroxyethylethylenediaminetriacetic acid
Aromatic Stabilization Energy and Magnetic Properties in Fulvalenes: Is There a Connection Between These Two Aromaticity Indices?
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