Calculate the bond-dissociation energies and entropy of a molecule

Click For Summary
SUMMARY

The discussion centers on calculating bond-dissociation energies and entropy for complex organic molecules. Users express the need for reliable methods or software to obtain these values, which are crucial for determining Gibbs free energy in chemical reactions. Quantum Chemistry programs, particularly Gaussian, are highlighted as effective tools for these calculations. The conversation emphasizes the lack of accessible estimates for complex molecules compared to simpler ones.

PREREQUISITES
  • Understanding of molecular structure and bonding
  • Familiarity with thermodynamic concepts, specifically Gibbs free energy
  • Knowledge of Quantum Chemistry principles
  • Experience using Gaussian software for molecular calculations
NEXT STEPS
  • Explore the capabilities of Gaussian for bond-dissociation energy calculations
  • Research methods for calculating standard entropy in complex molecules
  • Learn about alternative Quantum Chemistry software for thermodynamic calculations
  • Investigate the relationship between molecular structure and Gibbs free energy
USEFUL FOR

Chemists, researchers in organic chemistry, and anyone involved in thermodynamic calculations of complex molecules will benefit from this discussion.

Timi0904
Messages
1
Reaction score
0
TL;DR
If we know the molecular structure of a complex chemical (organic), can we calculate the dissociation energy for each and every bond somehow? Also, can we calculate the standard etropy of the same molecule? These information would be needed to calculate Gibbs free energy for reactions of a molecule and I cannot find a usable estimate for these anywhere they are only available for simple molecules... Does anyone know a formula for these? Or a software which can calculate them?
If we know the molecular structure of a complex chemical (organic), can we calculate the dissociation energy for each and every bond somehow? Also, can we calculate the standard etropy of the same molecule? These information would be needed to calculate Gibbs free energy for reactions of a molecule and I cannot find a usable estimate for these anywhere they are only available for simple molecules... Does anyone know a formula for these? Or a software which can calculate them?
 
Chemistry news on Phys.org
  • Like
Likes   Reactions: jim mcnamara

Similar threads

Reconciling Entropy & Gibbs Free Energy
  • · Replies 8 ·
Replies
8
Views
3K
Rate of reaction? (UV and heat)
  • · Replies 8 ·
Replies
8
Views
3K
Can He2 Molecules Form and Why Do They Dissociate?
  • · Replies 18 ·
Replies
18
Views
23K
Implementing “Ab initio” approach in molecular mechanics method
  • · Replies 4 ·
Replies
4
Views
2K
Gibbs free energy of activation and activation energy
  • · Replies 4 ·
Replies
4
Views
3K
Dissociation energy for the NO molecule
  • · Replies 5 ·
Replies
5
Views
4K
Water molecules effect on Hydrogen bonds in precipitation
  • · Replies 2 ·
Replies
2
Views
3K
Release or absortion of energy on bonds and phase change
  • · Replies 3 ·
Replies
3
Views
2K
Light photons, color and energies of molecules.
  • · Replies 3 ·
Replies
3
Views
3K
How does temperature affect the dissociation of acids?
  • · Replies 23 ·
Replies
23
Views
6K