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Abstract

The magnetic circular dichroism (MCD), induced circular dichroism (ICD) spectra, and the absorption spectra of N-bromophthalimide have been measured. The ICD spectrum of the b-cyclodextrin complex with Nbromophthalimide is also reported. The absorption bands of N-bromophthalimide are assigned.Introduction. ± The electronic structure of N-bromophthalimide has not yet been clarified. The magnetic circular dichroism (MCD) technique has been used by several authors for the elucidation of complicated electronic spectra [1 ± 6]. Recently, the ICD of the b-cyclodextrin complex has been shown to be a very simple tool for the assignment of absorption spectra [7 ± 9].Polarization investigations have also proved to be powerful in the determination of the symmetries of excited-state wave functions and in studying electronic interactions such as vibronic and spin-orbit coupling [10] [11]. Therefore, we have investigated the polarization of the absorption bands of N-bromophthalimide by measuring its MCD spectrum and the ICD spectrum of its b-cyclodextrin complex.

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

“…Many systems showing ICD have been investigated experimentally. In particular the class of cyclodextrins has been studied in detail as a host system for many small, achiral molecules, for example, benzoylbenzoic acid, different azi- and diaziadamantanes (see ref ), 2,3-diazabicyclo[2.2.2]oct-2-ene and derivatives, , substituted benzenes, N -bromophthalimide, maleimide, and naphthalene and its derivatives, as well as fluorenone and xanthone . A more extensive overview over cyclodextrin inclusion compounds can be found in refs , .…”