Exploring Frontier Orbital Theory: The HOMO to LUMO Orbitals of 1,3 Butadiene

In summary, while studying 1,3 butadiene's structure and using frontier orbital theory, a graph of the HOMO to LUMO orbitals was discovered. The molecule has four resonance structures, with two being unstable and one being very unstable. It is not just a coincidence that there are also four alignments in the HOMO/LUMO chart, as the formation of butadiene requires the interaction of four atomic orbitals. This leads to the conclusion that there must also be four molecular orbitals when drawing the molecule. Additional charts were also provided for further analysis.
  • #1
ssb
119
0
While studying the structure of 1,3 butadiene and considering frontier orbital theory, I came across a graph of the HOMO to LUMO orbitals.

orbitals_4p.png


Basically put, when I draw out all the res structures for 1,3 butadiene, i can make 4 of them (i know that 2 of them are very unstable and 1 of them is very very very unstable).

Is there a similarity here or is it just dumb luck that there are 4 of each (4 res structures and 4 alignments in the homo/lumo chart.)

Thanks
 
Physics news on Phys.org
  • #2
Also here are some more charts to look at.

butadiene_LUMO_1.png


butadiene_LUMO.png


butadiene_HOMO.png
 
  • #3
and the last one (limit of 3 pics per post)

butadiene_HOMO_1.png
 
  • #4
u must have 4 of theme, butadiene formation required interaction of 4 atomic orbitals so sure u must have 4 molecular orbitals that u draw !
 

1. What is Frontier Orbital Theory?

Frontier Orbital Theory is a molecular orbital theory that describes the electronic structure of molecules and reactions. It focuses on the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), which are known as the frontier orbitals.

2. How does Frontier Orbital Theory explain chemical reactivity?

Frontier Orbital Theory explains chemical reactivity by looking at the relative energies of the HOMO and LUMO. A reaction is more likely to occur when the HOMO of one molecule overlaps with the LUMO of another, allowing for the transfer of electrons between the two.

3. What is the significance of the HOMO and LUMO in Frontier Orbital Theory?

The HOMO and LUMO are the most important orbitals in Frontier Orbital Theory because they represent the highest and lowest energies available for electrons in a molecule. They dictate the stability and reactivity of a molecule and play a crucial role in chemical reactions.

4. How does Frontier Orbital Theory differ from other molecular orbital theories?

Frontier Orbital Theory differs from other molecular orbital theories in that it focuses specifically on the HOMO and LUMO, rather than the entire molecular orbital diagram. It also places a greater emphasis on the role of these frontier orbitals in determining chemical reactivity.

5. What are some applications of Frontier Orbital Theory?

Frontier Orbital Theory has many applications in organic chemistry, including predicting reaction rates, explaining regioselectivity and stereoselectivity, and designing new catalysts. It is also used in materials science to understand the electronic properties of materials and in drug design to predict the reactivity and stability of potential drug molecules.

Similar threads

Replies
5
Views
7K
  • Calculus and Beyond Homework Help
Replies
1
Views
4K
  • Sci-Fi Writing and World Building
Replies
21
Views
968
  • Beyond the Standard Models
Replies
11
Views
2K
Replies
8
Views
2K
  • Sci-Fi Writing and World Building
2
Replies
44
Views
12K
  • Cosmology
Replies
4
Views
1K
  • General Engineering
Replies
2
Views
1K
Replies
6
Views
1K
Replies
6
Views
2K
Back
Top