Andersen, Jonas

De termodynamiske egenskaber af kondenserede faser, de mekaniske egenskaber af mange materialer og den molekylære organisering af biologiske systemer er alle kontrolleret af de ikke-kovalente vekselvirkninger mellem molekyler, der allerede forekommerved den parvise interaktion mellem molekyler på det mikroskopiske niveau.Detaljerede studier af de intermolekylære vekselvirkninger for prototypiske molekylære klynger er værdifulde for nøjagtige beskrivelser af større supramolekylære systemer som materialer, gashydrater og biologiske makromolekyler. Formålet med denne ph.d.-afhandling har været at studere intermolekylære vekselvirkninger for en serie af mellemstore molekylære klynger med vand ved brug af fjern-infrarød og terahertz neon matrixisolations spektroskopi. Fastfrysningen af svagt bundne molekylære klynger i inerte matricer af neon ved 2.8 K medfører en høj spektroskopisk følsomhed der muliggør direkte spektroskopiske observationer af intermolekylære vibrationssvingninger med store amplituder i de udfordrende fjerninfrarøde og terahertz spektralområder. En nøgleparameter for at kunne validere de teoretiske forudsigelser for de svagt bundne molekylære klynger er dissociationsenergien D0, der afhænger kraftigt af klassen af intermolekylære vibrationssvingninger for et nøjagtigt estimat af den vibrationelle nulpunktsenergi.The thermodynamic properties of condensed phases, the functionality of many materials and the molecular organization in biological organisms are all governed by the classes of non-covalent interactions that occur already on the microscopic scale between pairs of molecules. A detailed investigation of the intermolecular interactions between prototypical molecular assemblies are valuable for accurate descriptions of larger supramolecular systems such as materials, gas hydrates and biological macromolecules. The aim of this PhD dissertation is to investigate intermolecular interactions fora series of medium-sized molecular clusters with water by means of far-infrared and terahertz neon matrix isolation spectroscopy. The embedding of non-covalent cluster molecules in solid cryogenic neon matrices at 2.8 K ensures a high sensitivity for direct spectroscopic observations of the large-amplitude intermolecular vibrational bands of the cluster molecules in the challenging far-infrared and terahertz spectral regions.A key parameter in the validation of the performance of theoretical predictions for weak non-covalent intermolecular interactions is the dissociation energy D0 that depends heavily on the class of large-amplitude intermolecular vibrational modes for an accurate estimation of the zero-point vibrational energy.

Online Research Database In Technology

Far-Infrared Spectroscopy of Weakly Bound Hydrated Cluster Molecules

http://orbit.dtu.dk/ws/files/127471326/Jonas_Andersen_phd._afhandling.pdf

Far-Infrared Spectroscopy of Weakly Bound Hydrated Cluster Molecules

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Online Research Database In Technology