Computational Identification of Conjugate Paths for Estimation of Properties of Organic Compounds

Abstract

Abstract We have developed and implemented a computer-based method to generate and enumerate all conjugate forms of acyclic organic compounds. These algorithms are used in a new approach for the estimation of thermodynamic and physical properties of acyclic organic compounds from their molecular structure. The approach is based on the contributions of Atoms and Bonds in the properties of Conjugate forms (ABC) of a compound and has produced more accurate results than group-contribution methods. Generating all conjugate forms of the molecule whose properties we wish to estimate is necessary in the application of this technique. The use of symbolic computing environments allows the flexible representation and manipulation of molecular structures. Atoms, bonds, molecules, and other entities are represented as interconnected objects. The generation, comparison, and analysis of conjugates are carried out through computer-based manipulation of the objects and their interconnections.