A spectroscopic and computational study on the effects of substituents and long range interations on hydrogen bonding conformation in biologically relevant motifs

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.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

Locality

The papers in this collection all deal with the concept of locality in syntactic theory and more specifically relate to the various contributions Luigi Rizzi has made in this connection over the past three and a half decades. The authors are all either former students of Rizzi’s or colleagues and friends who have collaborated with him closely over the years. Luigi’s influence on all our work, and on the development of syntactic theory as a whole, has been profound; this volume is a small attempt to recognise and show our gratitude for that influence