How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model

How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model

FTIR spectroscopy accompanied by quantum chemical simulations can reveal important information about molecular structure and intermolecular interactions in the condensed phase. Simulations typically account for the solvent either through cluster quantum mechanical (QM) models, polarizable continuum...

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Bibliographic Details
Main Authors: D. P. Ngan Le, Gary Hastings, Samer Gozem
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Molecules
Subjects:
flavin
FMN
FAD
riboflavin
vitamin B2
infrared spectroscopy
Online Access:https://www.mdpi.com/1420-3049/29/2/520

Internet

https://www.mdpi.com/1420-3049/29/2/520

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