Energy-Level Diagrams and Molecular Orbitals for Conjugated Polyenes

Requires a Wolfram Notebook System

Interact on desktop, mobile and cloud with the free Wolfram CDF Player or other Wolfram Language products.

Requires a Wolfram Notebook System

Edit on desktop, mobile and cloud with any Wolfram Language product.

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).

[more]

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.

[less]

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


Snapshots


Details

$Failed


Feedback (field required)
Email (field required) Name
Occupation Organization
Note: Your message & contact information may be shared with the author of any specific Demonstration for which you give feedback.
Send