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Stanislav Kondratev

Development of thermodynamic methods for quantification and understanding of non-covalent interactions in molecular and ionic systems

Universität Rostock, 2021

Abstract: Dispersion and non-covalent interactions are often responsible for the intramolecular stabilization of flexible or strained molecules, so taking these forces into account is a crucial contribution to rationalizing the unexpected stabilities of such molecules. To quantify non-covalent interactions in such well-defined molecular and ionic systems, we have developed and validated three thermodynamic methods based on the “experimental” enthalpy of vaporization and enthalpy of formation as well as based on the “theoretical” DFT-calculated energy.

doctoral thesis   free access