Research Initiation Award: Estimation of Thermodynamic Properties from Conjugate Forms of Molecular Structures

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The objective of this work is to develop a new class of computer-based methods for the estimation of properties of organic compounds from their molecular structure. It is planned to develop the ABC approach which is based on the contributions of Atoms and Bonds in the properties of Conjugate forms of a molecular structure. Although conjugates are extensively used in organic chemistry to draw qualitative conclusions on the stability and chemical properties of a compound, they have been completely ignored in property estimation for chemical engineering purposes. Although an initial focus will entail simple thermodynamic properties, such as the heat of formation, the quantum-mechanical basis of this approach should permit the estimation of other physical properties, fractional charges on individual atoms of the compound, and electron densities and strengths of individual bonds. These properties of molecular fragments will in turn lead to quantitative prediction of intermolecular interactions and chemical properties of compounds. Thus, ABC will ultimately allow accurate and general estimation of a wide variety of properties, and thus more efficient analysis and design of products and processes.