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

E. Estrada

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)5208-5217
Number of pages9
JournalJournal of Physical Chemistry A
Volume112
Issue number23
DOIs
Publication statusPublished - 20 May 2008

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molecular properties
axioms
electronics
Green's function
toxicity
Toxicity
Green's functions
moments
expansion
propagation
energy
Hot Temperature
dibenzo(1,4)dioxin

Keywords

  • topological sub-structural molecular design
  • quantum-chemical foundations

Cite this

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abstract = "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.",
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Quantum-chemical foundations of the topological sub-structural molecular design. / Estrada, E.

In: Journal of Physical Chemistry A, Vol. 112, No. 23, 20.05.2008, p. 5208-5217.

Research output: Contribution to journalArticle

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