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Title: The study of hydrogen bond formation in a series of alkylammonium nitrates
Author: Stana, Simona-Maria
ISNI:       0000 0004 6060 0550
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2016
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The effects of hydrogen bond formation have been probed in four series of alkylammonium nitrates by increasing the alkyl chain length and by increasing the number of alkyl chains attached with a series of powerful spectroscopic and thermal techniques. Thermal analyses have been used to assess the decomposition temperatures. From thermal analyses it was determined that the majority of alkylammonium nitrates decompose before melting and formed plastic phases, a very important characteristic for fuel cell applications. By using inelastic neutron scattering technique, the entire frequency range from 0 to 4000 cm-1 has been resolved as a result of the absence of the optic selection rules. Hydrogen bonding networks have been studied in the frequency range below 300 cm-1 with inelastic scattering technique accompanied by ab initio and molecular dynamic calculations. The intra-molecular interactions have been asses in the high frequency range by infrared and Raman spectroscopy. By solid-state nuclear magnetic spectroscopy both types of nitrogen moieties have been identified by more than one signal per nucleus which indicates the high complexity of the chemical environment. Crystal structures showed significant strong hydrogen bonds formed between the two ions and a typical layering configuration as in micelle formations. The layered configuration is the consequence of electrostatic, van der Waals and the presence of the extensive hydrogen bond networks. The symmetry of the anion has been lowered and has been assessed through the N-0 in plane bend vibration. Increasing the alkyl chain length above four does not bring any significant differences in the chemical and physical properties. The most significant differences have been observed for the series where there is only one alkyl chain attached leaving three hydrogens available for bonding.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available