QSAR & QSPR

Quantum Chemical Descriptors• Quantitative values calculated in QUANTUM MECHANICS(semi-empirical, empirical, HF Ab Initio or DFT ) calculations- Atomic charges (quant)- Atomic charges- LUMO - Lowest occupied molecular orbital energy– HOMO - Highest occupied molecular orbital energy– DIPOLE - Dipole moment• - Components of dipole moment along inertia axes (D x , D y , D z )– Hf - Heat of formation– Mean Polarizability - α = 1/3(α xx +α yy +α zz )– EA – Electron Affinity– IP – Ionization Potential– ΔE – Energy of Protonation– Electrostatic Potential -V ( r)=∑AZA−R − rA∫ρ(r')dr'r'−r