Energy-Level Diagrams and Molecular Orbitals for Conjugated Polyenes

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Hückel molecular orbital (HMO) energy diagrams can be constructed using linear combinations of -orbitals for conjugated polyenes. Quantum chemistry packages have been used to model the molecules and molecule-orbitals via RHF/6-31G(d) or U-B3LYP/6-31G(d).


This Demonstration shows characteristics for a set of seven conjugated polyenes: the HMO energy diagram, a 3D view of the probability density (with boundary surface, phase-coloring included), and a ball-and-stick model for each example.


Contributed by: Guenther Gsaller (May 2014)
(Institute of Organic Chemistry, Johannes Kepler University, Linz, Austria)
Suggested by: Norbert Mueller
Open content licensed under CC BY-NC-SA




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