Advanced Insights Regarding Both Micro- and Macro-Molecules In Various Environments: Showcasing the Local Mode Theory as a Powerful Tool.
A majority of the research featured in my dissertation has involved the derivation of direct quantitative measures of intrinsic strength from quantum chemical calculations of molecular systems. In my works I applied Local Vibrational Mode Theory (LVMT) to 1) transform normal modes to local modes, via the elimination of all mode-mode coupling, to obtain local mode force constants (i.e. direct measures of intrinsic strength), 2) in combination with the Unified Reaction Valley Approach, unravel detailed information about bond breaking/formation processes that occur along a reaction, and 3) decompose individual normal modes into percentages of local mode contributions. This dissertation encompasses interesting and novel insights from both my published and in-progress works based on macro- and micro-molecules in various environments.
The results presented within the dissertation are related to the following: hydrated divalent calcium clusters, hydrated divalent magnesium clusters, ultra-long C-C bonds, CC bonds of various substituted hydrocarbon frameworks, 2e/mc interactions (pancake-bonds), CN bond formation in Titan’s atmosphere, the role of CO in carboxy-neuroglobin, the in-plane base vibrations of methylated nucleobases of DNA, stabilizing interactions in inorganic layered MFX (M = Ca, Sr, Ba, Pb, and X = Cl, Br, I) compounds, and bond strengths of ionic crystals.
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Delgado, Alexis A. A., "Advanced Insights Regarding Both Micro- and Macro-Molecules In Various Environments: Showcasing the Local Mode Theory as a Powerful Tool." (2022). Chemistry Theses and Dissertations. 33.
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