A Theoretical Framework for the Calculation of the Number of Covalent Bonds in Unsaturated Organic Compounds

Abstract

Theoretical frameworks are important structures that provide novel ways of understanding unique and complex ideas related to many fields of science. Therefore, in this manuscript we try to present a theoretical framework with new general equations that share a similar structure with the index of hydrogen deficiency and can be used to calculate the number of covalent bonds for numerous unsaturated organic molecules. Our mathematical model is based on graph theory combined with classical organic chemistry concepts, and the variables that made up all the general equations are represented by the number of atoms and the valence of those atoms that correspond to unsaturated organic compounds which contain only simple covalent bonds. The main scope of this model is to be used manually by scientists that are interested in performing an easy and fast calculation of bonds and rings for various classes of molecules in order to deduce more information about their possible chemical structures. Other objectives include the possibility for future implementation of computer programs based on IHD like equations similar with the ones that will be presented in this manuscript to help researchers speed up the process of identification and calculation of multiple chemical variables. In essence, our study represents a novel comprehensive methodology for finding the number of covalent bonds and rings in specific chemical compounds.