Answered step by step
Verified Expert Solution
Link Copied!

Question

1 Approved Answer

HELP ASAP Consider methylenecyclopropene whose structure is shown below. 1 2 3 4 a) Write down the Hckel Hamiltonian for this system. Use Hi =

HELP ASAP
image text in transcribed
Consider methylenecyclopropene whose structure is shown below. 1 2 3 4 a) Write down the Hckel Hamiltonian for this system. Use Hi = a and Hi = B. Note you must provide the Hckel Hamiltonian here, not the secular determinant. Do not assume a = 0. b) Calculate the T-electronic energy levels (as well as their order) and sketch corresponding molecular orbital. For molecular orbitals, explicitly write down 1) normalized eigenfunctions for each orbital and 2) each atomic orbital contribution (relative phase and size) to MO. Show your work for credits. You will not receive any points if you just write the energy levels. c) Find the total tr energy (En) and the delocalization energy (Edeloc). Express them in terms of a and B. d) Calculate the energy (in eV) associated with the electron transition HOMO to LUMO within the Hckel theory. Use a = -11.2 eV and = -0.7 eV. e) Calculate the bond order between the carbon #1 and 2

Step by Step Solution

There are 3 Steps involved in it

Step: 1

blur-text-image

Get Instant Access to Expert-Tailored Solutions

See step-by-step solutions with expert insights and AI powered tools for academic success

Step: 2

blur-text-image

Step: 3

blur-text-image

Ace Your Homework with AI

Get the answers you need in no time with our AI-driven, step-by-step assistance

Get Started

Recommended Textbook for

Molecular Engineering Thermodynamics

Authors: Juan J. De Pablo, Jay D. Schieber

1st Edition

0521765625, 9780521765626

More Books

Students also viewed these Chemical Engineering questions