Application of the quantum theory of atoms in molecules to selected physico-chemical and biophysical problems: focus on correlation with experiment.
This article reviews how the quantum theory of atoms in molecules (QTAIM) can be used to predict experimental physico-chemical properties of molecules of biologic interest: the amino acids, the polycyclic aromatic hydrocarbons (PAH), and the opiates, for example, morphine and PEO. The predicted experimental properties are as diverse as the partial molar volumes, the free energies of hydration, the second code-letter in the genetic code, the resonance energies, and the proton spin-spin coupling constants. Recent examples of the utilization of QTAIM to construct excellent statistical models (with squared correlation coefficients (r(2)) > 0.9) correlating properties of the electron density and of the pair density to experiment are reviewed. Some new results on the solvent effects on electron delocalization are also presented.
Matta
Chérif F
CF
Lash Miller Chemical Laboratories, Chemistry Department, University of Toronto, 80 Saint George Street, Toronto, Ontario, Canada M5S 3H6. cmatta@chem.utoronto.ca
D000465:Algorithms; D000596:Amino Acids / Q000737:chemistry* / Q000235:genetics; D003198:Computer Simulation; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008962:Models, Theoretical; D015394:Molecular Structure; D009020:Morphine / Q000737:chemistry*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D013329:Structure-Activity Relationship
D000596:Amino Acids; D011084:Polycyclic Aromatic Hydrocarbons; D009020:Morphine