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| - Quantum-Chemical Foundations of the Topological SubstructuralMolecular Design
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| - The topological substructural molecular design (TOPS-MODE) approachis formulated as a tight-binding quantum-chemical method. The approachis based on certain postulates that permit to express any molecularproperty as a function of the spectral moments of certain types ofmolecular and environment-dependent energies. We use several empiricalpotentials to account for these intrinsic and external molecular energies.We prove that any molecular property expressed in terms of a quantitativestructure−property and structure−activity relationships(QSPR/QSAR) model developed by using the TOPS-MODE method can be expressedas a bond additivity function. In addition, such a property can alsobe expressed as a substructural cluster expansion function. The conditionsfor such bond contributions being transferable are also analyzed here.Several new statistical-mechanical electronic functions are introducedas well as a bond−bond thermal Green’s function or apropagator accounting for the electronic hopping between pairs ofbonds. All these new concepts are applied to the development and applicationof a new QSAR model for describing the toxicity of polyhalogenated-dibenzo-1,4-dioxins.The QSAR model obtained displays a significant robustness and predictability.It permits an easy structural interpretation of the structure−activityrelationship in terms of bond additivity functions, which displaysome resemblances with other theoretical parameters obtained fromfirst principle quantum-chemical methods.
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