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Quantum-chemical foundations of the topological sub-structural molecular design

Estrada, E. (2008) Quantum-chemical foundations of the topological sub-structural molecular design. Journal of Physical Chemistry A, 112 (23). pp. 5208-5217. ISSN 1089-5639

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The Topological Sub-Structural Molecular Design (TOPS-MODE) approach is formulated as a tight-binding quantum-chemical method. The approach is based on certain postulates that permit to express any molecular property as a function of the spectral moments of certain types of molecular and environment-dependent energies. We use several empirical potentials to account for these intrinsic and external molecular energies. We prove that any molecular property expressed in terms of a QSPR/QSAR model developed by using the TOPS-MODE method can be expressed as a bond additivity function. In addition, such property can also be expressed as a sub-structural cluster expansion function. The conditions for such bond contributions being transferable are also analyzed here. Several new statistical-mechanical electronic functions are introduced as well as a bond-bond thermal Green's function or a propagator accounting for the electronic hopping between pairs of bonds. All these new concepts are applied to the development and application of 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-activity relationship in terms of bond additivity functions, which display some resemblances with other theoretical parameters obtained from first principle quantum-chemical methods.