Resonance Raman and quantum chemical studies of short polyene radical cations

T. Keszthelyi, Robert Wilbrandt, Thomas Bally

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The results of our investigations of the geometric and vibrational structures of some short conjugated polyene radical cations are reported. The radical cations of 1,3 - butadiene and three of its deuterated isolopomers, trans - and cis - 1,3 - pentadiene, 2 - methyl 1,3 - butadiene, and E - and Z - 1,3,5 - hexatriene have been studied. The radical cations were generated radiolytically in a glassy Freon matrix and investigated by optical absorption and resonance Raman spectroscopy. Ab initio and density functional molecular-orbital calculations have been carried out to predict equilibrium structures and to assist assignment of the resonance Raman spectra. A new and improved scaled quantum mechanical force field for the butadiene radical cation was also determined. The presence of more than one rotamer was observed in all the polyene radical cations we investigated.

Original languageEnglish
Pages (from-to)339-342
Number of pages4
JournalJournal of Molecular Structure
Volume410-411
DOIs
Publication statusPublished - 1997

Fingerprint

Polyenes
Cations
cations
butadiene
Chlorofluorocarbons
freon
Orbital calculations
optical resonance
Raman Spectrum Analysis
Molecular orbitals
Light absorption
field theory (physics)
Raman spectroscopy
Raman scattering
molecular orbitals
optical absorption
Raman spectra
matrices

Keywords

  • Molecular orbital calculations
  • Polyenes
  • Radical cations
  • Resonance Raman spectroscopy

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Resonance Raman and quantum chemical studies of short polyene radical cations. / Keszthelyi, T.; Wilbrandt, Robert; Bally, Thomas.

In: Journal of Molecular Structure, Vol. 410-411, 1997, p. 339-342.

Research output: Contribution to journalArticle

Keszthelyi, T. ; Wilbrandt, Robert ; Bally, Thomas. / Resonance Raman and quantum chemical studies of short polyene radical cations. In: Journal of Molecular Structure. 1997 ; Vol. 410-411. pp. 339-342.
@article{01cdceb825574c779a5ba6c082a50e73,
title = "Resonance Raman and quantum chemical studies of short polyene radical cations",
abstract = "The results of our investigations of the geometric and vibrational structures of some short conjugated polyene radical cations are reported. The radical cations of 1,3 - butadiene and three of its deuterated isolopomers, trans - and cis - 1,3 - pentadiene, 2 - methyl 1,3 - butadiene, and E - and Z - 1,3,5 - hexatriene have been studied. The radical cations were generated radiolytically in a glassy Freon matrix and investigated by optical absorption and resonance Raman spectroscopy. Ab initio and density functional molecular-orbital calculations have been carried out to predict equilibrium structures and to assist assignment of the resonance Raman spectra. A new and improved scaled quantum mechanical force field for the butadiene radical cation was also determined. The presence of more than one rotamer was observed in all the polyene radical cations we investigated.",
keywords = "Molecular orbital calculations, Polyenes, Radical cations, Resonance Raman spectroscopy",
author = "T. Keszthelyi and Robert Wilbrandt and Thomas Bally",
year = "1997",
doi = "10.1016/S0022-2860(96)09632-9",
language = "English",
volume = "410-411",
pages = "339--342",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

TY - JOUR

T1 - Resonance Raman and quantum chemical studies of short polyene radical cations

AU - Keszthelyi, T.

AU - Wilbrandt, Robert

AU - Bally, Thomas

PY - 1997

Y1 - 1997

N2 - The results of our investigations of the geometric and vibrational structures of some short conjugated polyene radical cations are reported. The radical cations of 1,3 - butadiene and three of its deuterated isolopomers, trans - and cis - 1,3 - pentadiene, 2 - methyl 1,3 - butadiene, and E - and Z - 1,3,5 - hexatriene have been studied. The radical cations were generated radiolytically in a glassy Freon matrix and investigated by optical absorption and resonance Raman spectroscopy. Ab initio and density functional molecular-orbital calculations have been carried out to predict equilibrium structures and to assist assignment of the resonance Raman spectra. A new and improved scaled quantum mechanical force field for the butadiene radical cation was also determined. The presence of more than one rotamer was observed in all the polyene radical cations we investigated.

AB - The results of our investigations of the geometric and vibrational structures of some short conjugated polyene radical cations are reported. The radical cations of 1,3 - butadiene and three of its deuterated isolopomers, trans - and cis - 1,3 - pentadiene, 2 - methyl 1,3 - butadiene, and E - and Z - 1,3,5 - hexatriene have been studied. The radical cations were generated radiolytically in a glassy Freon matrix and investigated by optical absorption and resonance Raman spectroscopy. Ab initio and density functional molecular-orbital calculations have been carried out to predict equilibrium structures and to assist assignment of the resonance Raman spectra. A new and improved scaled quantum mechanical force field for the butadiene radical cation was also determined. The presence of more than one rotamer was observed in all the polyene radical cations we investigated.

KW - Molecular orbital calculations

KW - Polyenes

KW - Radical cations

KW - Resonance Raman spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=12644300635&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=12644300635&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(96)09632-9

DO - 10.1016/S0022-2860(96)09632-9

M3 - Article

VL - 410-411

SP - 339

EP - 342

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -