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Syracuse University

1. Zaczek, Adam Joseph. Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals.

Degree: PhD, Chemistry, 2018, Syracuse University

The effect of temperature plays a large role in the behavior of many physical systems. While it is certainly the case that many effects of temperature can be observed macroscopically, they are often of molecular origin, and determining why these effects occur can provide insight into the nature of chemical systems as a whole. A large portion of this work is dedicated to analyzing polymorphic forms and small organic molecules with interesting thermal effects. Low-frequency spectroscopy is a very useful tool in the investigation of polymorphs, providing a method of probing a sample to investigate the possible motions and characteristics that these systems exhibit with the effect of heating or cooling. In this work, low-frequency spectroscopy is combined with X-ray diffraction to differentiate polymorphs and analyze systems that behave anharmonically with temperature. This experimental work is complemented with solid-state density functional theory calculations, enabling for the evaluation of the energetics of the studied systems, providing insight into the relative stabilities of the studied systems over a range of temperatures, and can even elucidate the mechanisms by which polymorphic transformations may occur. Overall, this is an achievement in the understanding of thermal effects in crystalline systems made possible by the combination of experimental and theoretical techniques. Advisors/Committee Members: Timothy M. Korter.

Subjects/Keywords: Low-Frequency; Polymorphs; Raman; Solid-State Denisty Functional Theory; Terahertz; X-ray Crystallography; Physical Sciences and Mathematics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Zaczek, A. J. (2018). Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals. (Doctoral Dissertation). Syracuse University. Retrieved from https://surface.syr.edu/etd/946

Chicago Manual of Style (16th Edition):

Zaczek, Adam Joseph. “Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals.” 2018. Doctoral Dissertation, Syracuse University. Accessed January 15, 2019. https://surface.syr.edu/etd/946.

MLA Handbook (7th Edition):

Zaczek, Adam Joseph. “Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals.” 2018. Web. 15 Jan 2019.

Vancouver:

Zaczek AJ. Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals. [Internet] [Doctoral dissertation]. Syracuse University; 2018. [cited 2019 Jan 15]. Available from: https://surface.syr.edu/etd/946.

Council of Science Editors:

Zaczek AJ. Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals. [Doctoral Dissertation]. Syracuse University; 2018. Available from: https://surface.syr.edu/etd/946

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