Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method

• Tomoo Miyahara

  Quantum Chemistry Research Institute (QCRI)

• Jun-ya Hasegawa

  Quantum Chemistry Research Institute (QCRI)

• Hiroshi Nakatsuji

  Quantum Chemistry Research Institute (QCRI)

抄録

The singlet excited states of oxirane and thiirane derivatives, ethylene oxide, (R)-methyloxirane, (2S,3S)-dimethyloxirane, ethylene sulfide, (R)-methylthiirane, and (2S,3S)-dimethylthiirane, were calculated employing the symmetry-adapted cluster (SAC)/SAC-configuration interaction (CI) method. The rotatory strengths of the CD spectra were calculated in the velocity form, which is gauge-origin independent. Both the ultraviolet (UV) spectra and the circular dichroism (CD) spectra obtained with the SAC-CI method were in good agreement with the experimental spectra. In oxirane derivatives, the low-lying excited states were composed of excitations from n and σ orbitals to s, p, and d Rydberg orbitals. The excitation from the σ orbital was especially important in (2S,3S)-dimethyloxirane because of the steric effect of the methyl substitutions. However, in thiirane derivatives, the excitations to the low-lying excited states were only from the n orbital.

収録刊行物

• Bulletin of the Chemical Society of Japan

  Bulletin of the Chemical Society of Japan 82 (10), 1215-1226, 2009-10

  Oxford University Press (OUP)

キーワード

• General Chemistry

詳細情報

• CRID: 1360002219105294208
• NII論文ID: 130004058916
• DOI: 10.1246/bcsj.82.1215
• ISSN: 13480634
• ISSN: 00092673
• Web Site: https://academic.oup.com/bcsj/article-pdf/82/10/1215/56271188/bcsj.82.1215.pdf
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