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Exploration of chromophores for a VCD couplet in a spectrally transparent infrared region for biomolecules.
Taniguchi, Tohru; Zubir, Mohamad Zarif Mohd; Harada, Nobuyuki; Monde, Kenji.
Afiliação
  • Taniguchi T; Frontier Research Center for Advanced Material and Life Science, Faculty of Advanced Life Science, Hokkaido University, Kita 21 Nishi 11, Sapporo 001-0021, Japan. ttaniguchi@sci.hokudai.ac.jp.
  • Zubir MZM; Graduate School of Life Science, Hokkaido University, Kita 21 Nishi 11, Sapporo 001-0021, Japan.
  • Harada N; Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan.
  • Monde K; Frontier Research Center for Advanced Material and Life Science, Faculty of Advanced Life Science, Hokkaido University, Kita 21 Nishi 11, Sapporo 001-0021, Japan. ttaniguchi@sci.hokudai.ac.jp.
Phys Chem Chem Phys ; 23(48): 27525-27532, 2021 Dec 15.
Article em En | MEDLINE | ID: mdl-34874381
ABSTRACT
Interactions of two chromophores such as carbonyl groups yield a strong VCD couplet that reflects the molecular structures. The use of VCD couplets for biomacromolecular structural studies has been hampered by severe signal overlap caused by numerous functional groups that originally exist in biomacromolecules. Nitrile, isonitrile, alkyne, and azido groups show characteristic IR absorption in the 2300-2000 cm-1 region, where biomolecules do not strongly absorb. We herein examined the usefulness of these functional groups as chromophores to observe a strong VCD couplet that can be readily interpreted using theoretical calculations. Studies on a chiral binaphthyl scaffold possessing two identical chromophores showed that nitrile and isonitrile groups generate moderately-strong but complex VCD signals due to anharmonic contributions. The nature of their anharmonic VCD patterns is discussed by comparison with the VCD spectrum of a mono-chromophoric molecule and by anharmonic DFT calculations. On the other hand, through studies on diazido binaphthyl and diazido monosaccharide, we demonstrated that the azido group is more promising for structural analysis of larger molecules due to its simple, strong VCD couplet whose spectral patterns are readily predicted by harmonic DFT calculations.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Azidas / Alcinos / Nitrilas Tipo de estudo: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Azidas / Alcinos / Nitrilas Tipo de estudo: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2021 Tipo de documento: Article