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Exploration of chromophores for a VCD couplet in a spectrally transparent infrared region for biomolecules

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Title: Exploration of chromophores for a VCD couplet in a spectrally transparent infrared region for biomolecules
Authors: Taniguchi, Tohru Browse this author →KAKEN DB
Zubir, Mohamad Zarif Mohd Browse this author
Harada, Nobuyuki Browse this author
Monde, Kenji Browse this author
Issue Date: 28-Dec-2021
Publisher: Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 23
Issue: 48
Start Page: 27525
End Page: 27532
Publisher DOI: 10.1039/d1cp04074j
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.
Type: article (author version)
Appears in Collections:生命科学院・先端生命科学研究院 (Graduate School of Life Science / Faculty of Advanced Life Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 谷口 透

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