Electronic states of myricetin

UV-Vis polarization spectroscopy and quantum chemical calculations

Danijela Vojta, Eva Karlsen, Jens Spanget-Larsen

Research output: Contribution to journalJournal articleResearchpeer-review

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 40000 – 20000 cm–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).
Original languageEnglish
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume173
Pages (from-to)182-187
Number of pages6
ISSN1386-1425
DOIs
Publication statusPublished - 15 Feb 2017

Bibliographical note

This publication is dedicated to Professor Rolf Gleiter on the occasion of his 80th anniversary.

Keywords

  • UV-Vis polarization spectroscopy
  • Linear dichroism
  • Transition moment directions
  • Time-Dependent Density Functional Theory (TD-DFT)

Cite this

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title = "Electronic states of myricetin: UV-Vis polarization spectroscopy and quantum chemical calculations",
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 40000 – 20000 cm–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 = "UV-Vis polarization spectroscopy, Linear dichroism, Transition moment directions, Time-Dependent Density Functional Theory (TD-DFT)",
author = "Danijela Vojta and Eva Karlsen and Jens Spanget-Larsen",
note = "This publication is dedicated to Professor Rolf Gleiter on the occasion of his 80th anniversary.",
year = "2017",
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}

Electronic states of myricetin : UV-Vis polarization spectroscopy and quantum chemical calculations. / Vojta, Danijela; Karlsen, Eva; Spanget-Larsen, Jens.

In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 173, 15.02.2017, p. 182-187.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Electronic states of myricetin

T2 - UV-Vis polarization spectroscopy and quantum chemical calculations

AU - Vojta, Danijela

AU - Karlsen, Eva

AU - Spanget-Larsen, Jens

N1 - This publication is dedicated to Professor Rolf Gleiter on the occasion of his 80th anniversary.

PY - 2017/2/15

Y1 - 2017/2/15

N2 - 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 40000 – 20000 cm–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).

AB - 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 40000 – 20000 cm–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).

KW - UV-Vis polarization spectroscopy

KW - Linear dichroism

KW - Transition moment directions

KW - Time-Dependent Density Functional Theory (TD-DFT)

U2 - 10.1016/j.saa.2016.09.012

DO - 10.1016/j.saa.2016.09.012

M3 - Journal article

VL - 173

SP - 182

EP - 187

JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

ER -