Browsing Division of Chemical Sciences by Advisor "Arunan, E"
Now showing items 1-16 of 16
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Computational Studies on Interstellar Molecular Species : From Formation to Detection
(2018-03-01)Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful ... -
Gas Phase Infrared Spectra Of Some PAHs And Diols : Experiment And Theory
(2011-06-30)In this thesis, I report the gas phase infrared spectra of some polycyclic aromatic hydrocarbons (PAHs) namely 1, 5-, 1, 6-, and 2, 6-dimethyl naphthalenes (DMNs); 2, 4-, 2, 6-, 2, 7-, and 2,8-dimethyl quinolines (DMQs); ... -
Investigations on Azide Functional Polymers as Binders for Solid Propellants
(2018-05-09)This thesis contains investigations in the area of polymers herein propellants binders are modified functionally to meet the requirements of future energetic propellants. Chapter 1 contains a broad introduction to the area ... -
Microwave Rotation-Tunnelling Spectroscopic and Theoretical Studies on Weakly Bound Molecular Complexes: Intermolecular Bonding across the Periodic Table
Intermolecular interactions appear to be well understood in a broad sense today; at a deeper molecular level, it is still evolving. Spectroscopy in this isolated state proved to be a first step toward understanding the ... -
Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on Weakly Bound Complexes : From Hydrogen Bond to 'Carbon Bond'
(2018-05-01)Weak intermolecular interactions have very strong impact on the structures and properties of life giving molecules like H2O, DNA, RNA etc. These interactions are responsible for many biological phenomena. The directional ... -
Microwave Spectroscopic and Computational Studies on Hydrogen-Bonded Complexes
Hydrogen bonding and van der Waals interactions are key contributors to numerous biological phenomena and have significant implications in synthetic chemistry as well. In supramolecular chemistry and crystal engineering, ... -
Microwave Spectroscopic and Theoretical Investigations on Inter/Intra Molecular Bonding
(2018-05-09)The importance of weak interactions between molecules to life and all parts of science and engineering is unquestionable and there have been an enormous interest in such interactions. Among all the weak interactions, ... -
Non-covalent interactions in Crystals and Heterocycles of Sulphur and Selenium
Hydrogen bonding plays a very important role in the fields of both chemistry and biology. Conventionally it is represented as D-H---A, where D is the donor atom, A is the acceptor atom and H is the hydrogen atom. It has ... -
Rotational Specroscopic And Theoretical Investigations Of Non-conventional Hydrogen Bonds
(2014-11-12)The nature of interactions within a molecule, i.e. chemical bonding, is well understood today. However, our understanding about intermolecular interactions, which has great relevance in nature, is still evolving. Historically ... -
Rotational Spectroscopic And Ab Initio Studies On The Weakly Bound Complexes Containing 0-H...π And S-H...π Interactions
(2010-11-22)Work reported in this thesis mainly comprises of the assignments and analysis of the rotational spectra and structures of three weakly bound complexes: C2H4•••H2S, C6H5CCH•••H2O and C6H5CCH•••H2S. All the data have been ... -
Rotational Spectroscopic and Computational Studies on Inter/Intramolecular Bonding
The importance of non-covalent interactions cannot be undermined, as it permeates nearly every sphere of chemistry. The hydrogen bond is the most well-known and ubiquitous non-covalent interaction. In recent times similar ... -
Shock tube experimental and advanced computational investigations on pyrolysis of cyclohexane derivatives and C2 + C2 reaction
My thesis involves studying the pyrolysis/thermal decomposition of cyclohexane derivatives (important constituents of conventional transportation fuel). From the literature as well as the composition analysis of two fuels ... -
Shock Tube Investigation and Modeling of Dicyclopentadiene: Fundamental to Application
Dicyclopentadiene (DCPD), a homodimer of cyclopentadiene (C5H6) was chosen for the present study. DCPD can be obtained by dehydrogenation of JP-10 (jet propellant C10H16) which is currently used as aviation fuel. The ... -
Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene
(2010-09-03)Atoms construct the molecules and molecules construct the material substances (with the exceptions as well, e.g.., metals, where atoms directly construct the material substances). Intermolecular interactions play an important ... -
Thermal Decomposition Of Haloethanols And Ignition Of JP-10
(2013-07-12)In this thesis, the thermal decomposition investigation of haloethanols namely 2-chloroethanol and 2-bromoethanol are reported both experimental and theoretical. Computational calculation of enthalpy of formation haloethanols ...