6533b7d7fe1ef96bd12678da

RESEARCH PRODUCT

Density Functional Theory Calculated Raman Spectra of Ergocalciferol (Vitamin D2) and Cholecalciferol (D3)

Ulises MirandaRita VeilandeOjars Balcers

subject

VitaminMaterials scienceInfraredAnalytical chemistrychemistry.chemical_compoundsymbols.namesakeErgocalciferolchemistrysymbolsmedicineDensity functional theoryFourier transform infrared spectroscopyRaman spectroscopyCholecalciferolRaman scatteringmedicine.drug

description

Density functional theory (DFT)-calculated Infrared and Raman spectra of Vitamin D2 and D3 are presented. The calculated results are compared with each other and with available experimental data. Applicability of Raman spectra for non-invasive optical Vitamin D sensors is discussed.

https://doi.org/10.1364/ais.2021.jw2a.5