Browsing Inorganic and Physical Chemistry (IPC) by Advisor "Jemmis, Eluvathingal D"
Now showing items 1-9 of 9
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Computational Studies of Heavier Main Group Elements: Control of Lewis Acidity of Bi and Sb by Charge and Ligand Design, and Structural Variations of [Fe(CO)4]2E2 and E2CH2 Isomers (E = C–Pb)
Traditional main group compounds demonstrate Lewis acidity due to the presence of vacant p- orbitals. Hydrides of lighter main group elements, such as NH3, function as Lewis bases. However, introducing highly electronegative ... -
Computational Studies of the Electronic Structures and Ring Contraction Reactions of Pn (n=4-6) Ring in Double and Triple Decker Complexes, and an Orbital Engineering Approach to Stabilise Borozene (B6H6)
The well established chemistry of ferrocene1-3 and different sandwich scaffolds4,5 with organic rings prompted us to explore the electronic structures and reactivity of sandwich complexes involving inorganic rings, i.e., ... -
Computational Studies On Macropolyhedral Boranes And Metallaboranes
(2011-01-11)The analysis of nature of bonding in non-classical structures is always an intriguing area of research. Typical examples of such systems are polyhedral boranes that exhibit fascinating cluster bonding where the traditional ... -
Computational Study of General Relationships in Chemistry: C−C, C−N, and B−B Coupling, B−B Catenation, and 2D Metal Borides
Elements in the periodic table are categorized into four major blocks, main group (MG) elements, transition metals (TM), lanthanides (Ln), and actinides (An), which differ dramatically. Recent studies revealed some interesting ... -
Electronic Structure And Bonding In Metallaboranes And Main Group Compounds
(2016-05-04)This thesis entitled “Electronic Structure and Bonding in Metallaboranes and Main Group Compounds” consists of five chapters. Chapter 1 gives an exposition of concepts and techniques used in understanding the electronic ... -
Exploring Structure and Reactions : Computational Studies on Three-Membered Rings, Metal-Boron Multiple Bonds and Biradical Reactions
(2018-04-06)The utility of computational study lies not only in rationalizing a chemical phenomenon but also in its predictive value. Broadly, the scope of my research work includes understanding of the structure and bonding of molecules ... -
Orbital Engineering Directed Electronic Structure Studies: Design of Pseudo 𝜋 Aromatic Molecules, Borophenes and Borophites
The many ways of using three-membered rings as a design element in molecules and borophenes (2D sheets of boron) will be presented. The underlying design principles require constructing and manipulating molecular orbitals ... -
The Structural Chemistry of Boron, Borospherenes and Borophenes: A Computational Study
Structural complexity is one of the characteristics of boron chemistry. The 3D solids formed from icosahedral B12 units is thought of as most favorable arrangement for boron allotropes. However, recent discoveries in this ... -
Understanding the Structure, Bonding and Reactivity of Unsaturated Metallacycles : A Computational Study
(2018-04-05)Stabilization of highly strained organic species and altering normal reactivity norms of organic fragments by transition metals have been a triumphing feat of organometallic chemistry. A variety of saturated and unsaturated ...