Magnetic circular dichroism of molecules in dense media: benzene.
This paper presents some calculated results on the vibrational structuring of the magnetic circular dichroism of the benzene (1)A(1g)"(1)B(2u) transition. The good agreement between the experimental and calculated relative intensities of the B-bands (positive magnetic circular dichroism bands) indicates that these bands are mainly induced by the e(2g) 1596 cm(-1) mode. The unfavorable results obtained by comparison of the theoretical results with experimental results for the A-bands (negative magnetic circular dichroism bands) is presumably due to neglect of the contribution from the e(2g) 3056 cm(-1) mode, from hot bands, and from the transitions of normal modes other than the A(1g) 992 cm(-1) mode. It should be noticed that while the e(2g) 608 cm(-1) mode plays a dominating role in the ultraviolet spectrum of benzene, in the magnetic circular dichroism of benzene, the e(2g) 1596 cm(-1) mode is, if not more important, at least as important as the e(2g) 608 cm(-1) mode.
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
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Shieh
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Lin
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Eyring