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

这项工作的目的是开发一类新的基于计算机的方法来根据有机化合物的分子结构来估计其性质。它计划发展ABC方法，它是基于原子和键在分子结构的共轭形式的性质中的贡献。虽然共轭化合物在有机化学中被广泛用于对化合物的稳定性和化学性质得出定性的结论，但在化学工程的性质估计中却完全忽略了它们。虽然最初的重点是简单的热力学性质，如形成热，但这种方法的量子力学基础应该允许估计其他物理性质，化合物单个原子上的分数电荷，以及单个键的电子密度和强度。分子碎片的这些性质将反过来导致对分子间相互作用和化合物化学性质的定量预测。因此，ABC最终将允许对各种特性进行准确和全面的估计，从而更有效地分析和设计产品和工艺。

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.