Electronic states of Myricetin. UV-Vis polarization spectroscopy and quantum chemical calculations

Danijela Vojta; Eva Marie Karlsen; Jens Spanget-Larsen

doi:10.1016/j.saa.2016.09.012

Electronic states of Myricetin. UV-Vis polarization spectroscopy and quantum chemical calculations

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Feb 15:173:182-187. doi: 10.1016/j.saa.2016.09.012. Epub 2016 Sep 13.

Authors

Danijela Vojta¹, Eva Marie Karlsen², Jens Spanget-Larsen³

Affiliations

¹ Division of Organic Chemistry and Biochemistry, Rudjer Boskovic Institute, Bijenicka 54, 10000 Zagreb, Croatia. Electronic address: dvojta@irb.hr.
² Department of Science and Environment, Roskilde University, Postbox 260, Universitetsvej 1, DK-4000 Roskilde, Denmark.
³ Department of Science and Environment, Roskilde University, Postbox 260, Universitetsvej 1, DK-4000 Roskilde, Denmark. Electronic address: spanget@ruc.dk.

PMID: 27643468
DOI: 10.1016/j.saa.2016.09.012

Abstract

Myricetin (3,3',4',5,5',7'-hexahydroxyflavone) was investigated by linear dichroism spectroscopy on molecular samples partially aligned in stretched poly(vinyl alcohol) (PVA). At least five electronic transitions in the range 40,000-20,000cm^-1 were characterized with respect to their wavenumbers, relative intensities, and transition moment directions. The observed bands were assigned to electronic transitions predicted with TD-B3LYP/6-31+G(d,p).

Keywords: Linear dichroism; Myricetin; Time-dependent density functional theory; Transition moment directions; UV–Vis polarization spectroscopy.