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Abstract n this thesis, we have performed theoretical calculations on 2- and 8-hydroxyazaazulene and their mercapto analogues in the gas phase and water using density functional theory (DFT) levels, B3LYP/6-311+G(d,p) and M06-2X/6-311++G(2d,2p), and G3MP2 composite method. The thesis comprises three chapters outlined as follows: Chapter 1 presents an introduction to the concept of tautomerism and types of tautomerism. In this study, our focus was directed specifically towards one form of tautomerism, namely prototropic tautomerism. Tautomerism experimental studies are a huge challenge in a variety of fields, including organic chemistry, biochemistry, pharmacology, medicinal chemistry, and molecular biology. This chapter also presents a short background on azulene and azaazulene derivatives and some of their applications. Azulene derivatives can be used in the creation of innovative advanced materials, such as molecular switches, fluorescence probes, anion receptors/sensors, liquid crystals, electrochromic materials, organic/polymeric conductors, conductive charge-transfer complexes, molecular devices, metal-organic framework (MOF), nonlinear optics (NLO) materials, solar cells, and organic field-effect transistors (OFETs). Azaazulene derivatives exhibit utility as anticancer and antitumor agents. Additionally, we discussed previous experimental and theoretical studies on azulene and azaazulene derivatives, as well as quinoline derivatives. Chapter 2 provides a brief overview of quantum chemical calculations and offers a detailed description of the procedures employed throughout this study. Geometry optimizations have been conducted at B3LYP/6-311+G(d,p) level of theory. We performed frequency |