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One-half of my research effort is devoted to the preparation and study of organic transient species in the gas phase with ultraviolet photoelectron spectroscopy (PES). Synthesis of suitable organic precursors is a key component of this work. When combined with quantum-chemical ab-initio and DFT calculations - also a key component of our research - with Gaussian 09 that is available as a SHARCnet resource, PES provides a method for ordering the energies of molecular orbitals and yields fundamental information about the geometries and the nature of the bonding in stable and transient short-lived molecules. This information is provided by no other technique.
The remainder of my research effort involves computational studies on reaction mechanisms and reaction intermediates. Our goals are, (a) to determine preferred pathways, characterize transition states and intermediates, (b) predict the course of reactions, and (c) gain new insights into the bonding of reaction intermediates - carbocations, carbanions, carbenes, and radicals - using QTAIM-DI-VISAB analyses we developed recently. We plan to continue our QTAIM studies on the molecular structure/bonding of so-called nonclassical carbocations by calculating localization and delocalization indices at post-HF levels with our new program LIDI-CALC. One of our major goals is to rewrite the textbooks on the molecular structure/bonding of so-called non-classical carbocations (see list of publications for a series of papers published to this point). In our view QTAIM-DI-VISAB will be the method of choice for unambiguously characterizing the bonding between pairs of atoms in transient intermediates and stable molecules.
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