Publikation: Dissertationsschrift

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

Grunddaten
Abstract
Autoren

Grunddaten

Titel	Development of thermodynamic methods for quantification and understanding of non-covalent interactions in molecular and ionic systems
Erscheinungsjahr	2021
Verlag	Universität Rostock
Verlagsort	Rostock
Publikationsform	Elektronische Ressource
Publikationsart	Dissertationsschrift
Sprache	Englisch
DOI	10.18453/rosdok_id00003490
Letzte Änderung	23.02.2022 06:02:21
Bearbeitungsstatus	durch UB Rostock abschließend validiert
Dauerhafte URL	http://purl.uni-rostock.de/fodb/pub/67564
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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.

Autor

Kondratev, Stanislav