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

这项工作的目的是开发一种新的基于计算机的方法，用于从分子结构估计有机化合物的性质。计划发展基于原子和键对分子结构共轭形式性质的贡献的ABC方法。虽然共轭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作出定性结论，但在化学工程性质估计中却完全被忽视。虽然最初的重点将涉及简单的热力学性质，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，化合物的单个原子上的分数电荷，以及单个键的电子密度和强度。分子片段的这些性质将反过来导致分子间相互作用和化合物化学性质的定量预测。因此，ABC最终将允许对各种各样的特性进行准确和一般的估计，从而更有效地分析和设计产品和过程。

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.