MCD spectra of biological molecules and functional molecules: theoretical study

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(1) Excited states of aromatic compoundsAccurate theoretical spectroscopy has been performed for the excited, ionized, and electron-attached states of aromatic compounds. SAC-CI method reproduced the fine details of the experimental spectra and proposed very reliable and accurate assignments for the thiophene, pyridine, p-benzoquinone, and aniline etc.(2) MCD theory based on the finite perturbation methodMCD spectra have been theoretically studied on the basis of the sum-over-state method. In the present study, MCD theory has been formulated by the finite perturbation method. GUHF-SECI (generalized unrestricted Hartree-Fock-singly excited configuration interaction) method was adopted for calculating the MCD A and B values with the relativistic Hamiltonian.(3) Relativistic effect in the MCD spectraThe GUHF-SECI method has been applied to the MCD spectra of CH3X (X=F, Cl, Br, I) and the relativistic effect has been evaluated. The relativistic effect was found to be essential and the trend can be reproduced only by including the relativistic effect.(4) Representative excitation spectra originating s-conjugation of polysilane compoundsPolysilane compounds shows unusual optical properties since they have s-conjugation. Representative excitation spectra of carbotetrasilane originating the conformation of the Si-Si bond have been quantitatively reproduced.(5) Molecular structure and dynamics in the excited statesStable geometry optimization method calculating analytical energy gradients of SAC-Cl has been developed and applied to some interesting system. Accurate theoretical spectroscopy have been exploited using the SAC-C1 general-R method.