Homework1 key

# Use hckel theory to calculate the total system energy

This preview shows page 1. Sign up to view the full content.

This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: 2ℏ =− = − 36 ℏ = / = 3 18 / ℏ / 2/ − 2 2 3ℏ − 2 2 → 4 9 8ℏ 18ℏ 2 2 3ℏ = 2 2 = ℏ − = / / 3ℏ − 2 2 / / / / 18ℏ 18ℏ 2 / = 12ℏ − 6ℏ =− 12ℏ ℏ 2. Use Hückel theory to calculate the total π system energy and resonance energy of styrene. (Hint: Remember Mathcad!) Solution: The structure of styrene (including the numbering scheme used below) is In the Hückel description, =, = for adjacent C atoms, and atoms. Therefore, the Hückel determinant is = 0 for non-adjacent C − 0 0 0 0= 0 − 0 0 − 0 0 0 0 0 − 0 0 0 − 0 0 0 0 0 0 0 0 0 0 0 0 − 0 0 0 1 − 0 0 − 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 0 − 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 = 1 1 Letting − 0 0 = 0 0 0 0 0 0 0 − 1 0 0 0 0 0 0 0 − − − − 1 1 − , 1000100 1 100000 01 10000 001 1000 0= 0001 100 10001 10 000001 1 0000001 The equivalen...
View Full Document

## This document was uploaded on 03/18/2014 for the course CHEM 372 at Gustavus.

Ask a homework question - tutors are online