Romancing Mathematics with Chemistry - How Mathematical Trees Can Be Used to Synthesize Molecular Structures

TL;DR

This paper explores how mathematical trees and equations can be used to systematically generate and categorize organic chemical structures, focusing on acyclic compounds with simple valences.

Contribution

It introduces a novel approach of using mathematical variables and equations as chemical symbols and structure generators for organic compounds.

Findings

Mathematical variables can represent chemical symbols.

Mathematical equations can generate chemical structures.

A systematic method for classifying organic compounds.

Abstract

Structures of chemical compounds can be synthesized and categorized through mathematical means. Organic compounds are suitable targets because of their simple valences. Acyclic organic compounds made of hydrogen and second-row elements C, N, O, and F are presented as an example. In five categories of organic compounds, chemical structures can be generated exclusively and exhaustively using ab initio methods. It is shown that mathematical variables can serve as chemical symbols and mathematical equations are chemical structure generators.