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Title: A theoretical study of Raman optical activity
Author: Clark, B. P.
Awarding Body: University of Glasgow
Current Institution: University of Glasgow
Date of Award: 1981
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The principal ta~k of thi~ the~i~ was to develop theoretioal . expre~sions whioh would enable the Rayleigh and Raman optioal activity of any ohiral molecule to be calculated. This was oarried out by generalising an existing theoretical construot- the so-oalled simple two-group model. The generalised two-group model is based on a bond polarizability scheme: with the appropriate bond polarizability data together with a reliable normal ooordinate analysis of a chiral moleoule its Rayleigh and Raman optioal aotivityr'oan be oalculated. The theory was first applied to a small chiral moleoule, • (+)-R-bromochlorofluoromethane. This substance has not been resolved in suffioient quantity tor its Raman optical activity to be measured but the results were oompared with those oalculated by the atomdipole interaotion model of Rayleigh and Raman optical aotivity, the major_alternative to the generalised two-group model. The oomparison yielded no oorrelation. A short exposition of this atom-dipole interaotion model is given, oonsiderinB it in relation to the generalised two-group model. The seoond molecule to be subjeoted to a caloulation was (+)_ (3R)-methyloyclohexanone. Apart from limited sucoess with oarbonhydrogen bending vibrations, the agreement between observed and oalculated.results was disappointing, mainly due to the poor quality of the force field for the normal coordinate analysis. When an aoourate foroe field becomes available it will be a simple matter to repeat the calculation. Finally, in a different vein from the preceding part of the thesis, the Raman optioal aotivity speotra of several series of related molecules were studied - menthols, pinenes and oarenes. Several stereochemical correlations were pointed out involving, in . : particular, bands characteristic of the isopropyl and gem-dimethyl groups, methyl torsions and out-of-plane olefinio hydrogen deformations.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Chemistry, general