Exploring the Role of Chemical Graph Theory in Advancing Current Organic Synthesis

Introduction

Organic synthesis is a fundamental discipline in chemistry, which is crucial for the creation of complex molecules with diverse applications in pharmaceuticals, materials science, and beyond. However, the process of designing efficient synthetic routes for _target molecules remains challenging. Chemical graph theory, a branch of theoretical chemistry, offers powerful tools for understanding molecular structure and reactivity, thus holding significant promise for revolutionizing organic synthesis methodologies. This special issue aims to investigate the application of chemical graph theory in enhancing current organic synthesis strategies. The objectives of this issue are to review the fundamentals of chemical graph theory and its relevance to organic synthesis, to explore existing applications of chemical graph theory in organic synthesis, to identify gaps and challenges in the integration of chemical graph theory with current organic synthesis methodologies, and to propose novel approaches leveraging chemical graph theory to address these challenges and improve synthetic efficiency.

Keywords

Chemical graph theory, molecular graph, topological index, Bounds of topological index, Energy of molecular graph, Bounds on energy of molecular graph.

Sub-topics

• Investigation of various topological indices of molecular graphs.
• Upper and lower bounds of topological indices for molecular graphs.
• Laplacian and Laplacian-like energy of molecular graphs.
• Relation between topological indices and energy of molecular graphs.