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Detection, identification and quantification of (homo)aromaticity: A computational study

Posted on:2004-06-27Degree:Ph.DType:Dissertation
University:University of IdahoCandidate:Armantrout, John RollinFull Text:PDF
GTID:1461390011476196Subject:Chemistry
Abstract/Summary:
The concept of aromaticity has long been a source of fascination as well as confusion to chemists. Not so much by its identification, but its quantification has remained quite elusive. To this end several different methods have been proposed in order to assess the aromatic character of a molecule.; Any method depending solely on energetic means relies upon the definition of a non-aromatic (and therefore non-existent) reference compound having an identical geometry. Therefore, depending upon the chosen definition for the reference compound the results of a “resonance energy” evaluation can be very different.; During the course of this study we plan to further develop the necessary quantitative tools (i.e. NICS) that may be verified against experimentally observable evidence with no hypothetical reference model needed. Once these verification studies have been completed satisfactorily the relative aromatic character of other synthetic targets may be assessed using similar techniques.
Keywords/Search Tags:Aromatic character
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