A Comprehensive study of theoretical and computational aspects of concepts of aromaticity and anti-aromaticity

Abstract

This thesis is devoted to a discussion of various aspects arising from the concept of aromaticity. Beginning with a short historical exploration of this concept, the thesis traces its development and understanding over a period of time. After a discussion on Hückel Molecular Orbital (HMO) method, we have used it to present a detailed mathematical derivation of the energy levels of a general monocyclic conjugated polyenes exhibiting both Huckel and Möbius topologies. This derivation augments the brief derivations of- ten found in the literature, particularly for Möbius topology. Following this, the thesis then presents a survey of various indicators used to quantify aro- maticity. Finally, the thesis explores the concept of multidimensional nature of aromaticity, highlighting its implications for comprehending aromaticity.