What are the Key Descriptors in QSAR for Catalysis?
Descriptors are quantitative representations of molecular properties that can influence catalytic activity. Some important descriptors in QSAR for catalysis include:
- Electronic properties: such as HOMO-LUMO gap, electron affinity, and ionization potential. - Steric properties: including molecular size, shape, and volume. - Thermodynamic properties: like enthalpy and Gibbs free energy. - Topological indices: such as Wiener index and Zagreb index, which provide information about the molecular topology.
These descriptors help in constructing models that predict how changes in molecular structure affect catalytic behavior.
