Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits

Fusè, Marco; Mazzeo, Giuseppe; Bloino, Julien; Longhi, Giovanna; Abbate, Sergio

doi:10.1016/j.saa.2023.123496

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

2024

DOI: 10.1016/j.saa.2023.123496

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Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits

Marco Fusè,

Giuseppe Mazzeo,

Julien Bloino

et al.

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2024

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Cited by 4 publications

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CPL of Mellein and Related Natural Compounds: Analysis of the ESIPT Phenomenon

Mazzeo,

Fusè,

Bloino

et al. 2024

ChemPhysChem

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(R)‐(‐)‐Mellein, (3R,4R)‐4‐hydroxymellein and (3R,4S)‐4‐hydroxymellein obtained from fungi, i.e. from Diplodia globulosa, were investigated as a class of natural products presenting ESIPT (excited state intramolecular proton transfer) phenomenon, through fluorescence and CPL (circularly polarized luminescence). The study was preceded by the assessment of the absolute configuration through ECD and VCD (electronic and vibrational circular dichroism) spectroscopies in addition to NMR spectra. It is found that ESIPT takes place in these systems very rapidly, and no dual fluorescence has been observed. The experimental study is backed up by TD‐DFT calculations of ECD and CPL spectra, plus MD dynamics to follow proton transfer in the excited state and careful analysis of the puckering dynamics of the lactone ring. Deprotonated forms of the three compounds were also investigated by the same chiroptical experimental and theoretical methods, showing how one can find in natural compounds not only biological activity but also biologically compatible sensing probes.

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CPL of Mellein and Related Natural Compounds: Analysis of the ESIPT Phenomenon

Mazzeo,

Fusè,

Bloino

et al. 2024

ChemPhysChem

View full text Add to dashboard Cite

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Use of deperturbed and generalized second-order vibrational perturbation theories to study vibrational spectra intensity and the role of cubic force constant and total anharmonic matrix contributions to anharmonicity: α-thujone and S-camphor

Ziadi

2024

Chemical Physics Letters

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Experimental and theoretical aspects of magnetic circular dichroism and magnetic circularly polarized luminescence in the UV, visible and IR ranges: A review

Fusè,

Mazzeo,

Ghidinelli

et al. 2024

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits

Cited by 4 publications

References 49 publications

CPL of Mellein and Related Natural Compounds: Analysis of the ESIPT Phenomenon

CPL of Mellein and Related Natural Compounds: Analysis of the ESIPT Phenomenon

Use of deperturbed and generalized second-order vibrational perturbation theories to study vibrational spectra intensity and the role of cubic force constant and total anharmonic matrix contributions to anharmonicity: α-thujone and S-camphor

Experimental and theoretical aspects of magnetic circular dichroism and magnetic circularly polarized luminescence in the UV, visible and IR ranges: A review

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