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Patterns of Cross-Peaks in Two-Dimensional Correlation Spectra to Probe Intermolecular Interactions Described by Two Reversible Reactions.
Zeng, Yi-Wei; He, An-Qi; Yang, Li-Min; Ozaki, Yukihiro; Noda, Isao; Xu, Yi-Zhuang.
Afiliación
  • Zeng YW; Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
  • He AQ; Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
  • Yang LM; State Key Laboratory of Nuclear Physics and Technology, Institute of Heavy Ion Physics, School of Physics, Peking University, Beijing, China.
  • Ozaki Y; Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
  • Noda I; School of Biological and Environmental Sciences, Kwansei Gakuin University, Sanda, Hyogo, Japan.
  • Xu YZ; Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
Appl Spectrosc ; : 37028241245136, 2024 Apr 22.
Article en En | MEDLINE | ID: mdl-38646741
ABSTRACT
Two-dimensional correlation spectroscopy is used to investigate the intermolecular interaction between two substances dissolved in the same solutions, where the intermolecular interaction is described by two reversible reactions producing two supramolecular aggregates. The severe overlappings expected among the characteristic peaks of the original solute and aggregates make conventional one-dimensional spectra difficult to accurately reflect the physiochemical nature of the intermolecular interaction. The double asynchronous orthogonal sample design (DAOSD) approach is utilized to analyze the simulated data for proof-of-principle demonstration. The patterns of cross-peaks are much more complex compared with the intermolecular interaction described by only a single reaction. Four major groups of cross-peaks with characteristic patterns observed in the pair of DAOSD asynchronous spectra are systematically analyzed and classified. Further analysis of the spectral feature of the cross-peaks of the DAOSD asynchronous spectra is helpful to exact additional information concerning the variation of the peak position and peak width of the aggregates compared with those of the original solute. The result is important to reveal the physicochemical nature of intermolecular interaction between the solutes (e.g., changes in conformation, dynamical behavior, etc.). The pattern of cross-peaks in the corresponding 2D asynchronous spectra may become rather complex when the peak position, peak width, and peak intensity of two supramolecular aggregates change simultaneously. Further work using artificial intelligence techniques to interpret the complex cross-peaks is still being carried out.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Appl Spectrosc Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Appl Spectrosc Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos