Publication | Closed Access
Relay Conjugation via Twisted Six‐ and Seven‐Membered Rings
20
Citations
12
References
1987
Year
Quantum ScienceExcited State PropertyEngineeringPhysicsRing TheoryNatural SciencesTwisted Central RingDegenerate π OrbitalsRelay ConjugationComputational ChemistryQuantum ChemistryChemistryElectronic Excited StateElectronic StructureQuantum Chemical CalculationsSpectra-structure Correlation
The energies of the formally degenerate π orbitals of 1–3 differ by 0.7 to 1.3 eV. The PE spectroscopically determined splitting is due to the interaction between the symmetry-adapted n orbitals and certain a orbitals of the twisted central ring. This has been verified by quantum chemical calculations.
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