الفهرس 
Chapter 2: Computational methods and detailsOnly 14 pages are availabe for public view
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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