The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations

Bjarke Knud Vilster Hansen, Søren Møller, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations.
OriginalsprogEngelsk
TidsskriftSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Vol/bind65
Udgave nummer3-4
Sider (fra-til)770-778
Antal sider9
ISSN1386-1425
DOI
StatusUdgivet - 2006

Bibliografisk note

Abstract published in the electronic newsletter PSOS:
http://www.rub.ruc.dk/dis/chem/psos/2004/dpb.html

Citer dette

@article{bac91cf09f1a11db9f01000ea68e967b,
title = "The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations",
abstract = "The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations.",
author = "Hansen, {Bjarke Knud Vilster} and S{\o}ren M{\o}ller and Jens Spanget-Larsen",
note = "Abstract published in the electronic newsletter PSOS: http://www.rub.ruc.dk/dis/chem/psos/2004/dpb.html",
year = "2006",
doi = "10.1016/j.saa.2006.01.008",
language = "English",
volume = "65",
pages = "770--778",
journal = "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier BV",
number = "3-4",

}

TY - JOUR

T1 - The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations

AU - Hansen, Bjarke Knud Vilster

AU - Møller, Søren

AU - Spanget-Larsen, Jens

N1 - Abstract published in the electronic newsletter PSOS: http://www.rub.ruc.dk/dis/chem/psos/2004/dpb.html

PY - 2006

Y1 - 2006

N2 - The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations.

AB - The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations.

U2 - 10.1016/j.saa.2006.01.008

DO - 10.1016/j.saa.2006.01.008

M3 - Journal article

VL - 65

SP - 770

EP - 778

JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 3-4

ER -