Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis

Cruz, Állefe Barbosa; de Brito, Lívia Gabriela; Leal, Paulo Vitor Brandão; dos Santos Ramos, Welyson Tiano; Pereira, Douglas Henrique

doi:10.1007/s00894-023-05720-3

J Mol Model

2023

DOI: 10.1007/s00894-023-05720-3

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Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis

Állefe Barbosa Cruz,

Lívia Gabriela de Brito,

Paulo Vitor Brandão Leal

et al.

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Cited by 2 publications

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Bilirubin: Photophysical and photochemical properties, phototherapy, analytical methods of measurement. A short review

Tatikolov,

Pronkin,

Panova

2025

Biophysical Chemistry

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Bilirubin: Photophysical and photochemical properties, phototherapy, analytical methods of measurement. A short review

Tatikolov,

Pronkin,

Panova

2025

Biophysical Chemistry

View full text Add to dashboard Cite

Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study

Drougkas,

Frøstrup,

Bohr

et al. 2024

The Journal of Chemical Physics

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The water/ethanol system possesses complexities at the molecular level, which render its description a difficult task. For the elucidation of the system’s hydrogen bonding features that are the key factors in its complex behavior, we conduct a Density Functional Theory analysis on relevant water/ethanol clusters inside implicit solvent cavities for the determination of the ethanol donor hydrogen bond strength. We record Attenuated Total Reflectance spectra of water/ethanol-OD solutions and utilize our density and refractive index measurements for post-processing. The application of the Badger–Bauer rule reveals a minimum in the strength of the ethanol donor hydrogen bond for a composition of xwater = 0.74. We attempt to analyze further this result by estimating the effect of the implicit solvent on the ethanol donor hydrogen bond strength, finding it to be incremental. A brief analysis of different cluster conformations is carried out to determine the cooperativity conditions that can potentially explain the observed minimum in the ethanol donor hydrogen bond strength. These observations are related to notions of microheterogeneity in water/alcohol mixtures and provide context toward a more elaborate picture of association in heteroclusters.

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Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis

Cited by 2 publications

References 25 publications

Bilirubin: Photophysical and photochemical properties, phototherapy, analytical methods of measurement. A short review

Bilirubin: Photophysical and photochemical properties, phototherapy, analytical methods of measurement. A short review

Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study

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