Use this URL to cite or link to this record in EThOS: http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.583266
Title: A spectroscopic and computational study on the effects of substituents and long range interations on hydrogen bonding conformation in biologically relevant motifs
Author: Gosling, Matthew Peter
Awarding Body: University of York
Current Institution: University of York
Date of Award: 2012
Availability of Full Text:
Access through EThOS:
Abstract:
The weakly bound 5-fluoro-meta-xylene-ammonia, 3-fluoro-ortho-xylene-ammonia and pyrimidine-ammonia binary van der Waals complexes are each studied in the first excited singlet state (SI) with resonant two-photon ionisation spectroscopy (R2PI) and in both the ground (So) and first excited singlet state (S I) with high level ab initio calculations conducted at the RlCC2 / def2- TZVPP level of theory. Each study attempts to elucidate the most stable complex binding geometry from a set of potential conformers found in geometry optimisations. This is achieved through a consideration of the computed zero point binding energies and comparison between R2PI spectral characteristics and parameters predicted computationally for each of the candidate geometries. In each case the analysis includes considerations of computed vibrational frequencies and subsequent multidimensional Franck Condon simulations for each potential conformer.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID: uk.bl.ethos.583266  DOI: Not available
Share: