Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

K. H. Michaelian; S. A. Oladepo; J. M. Shaw; X. Liu; D. Bégué; I. Baraille

doi:10.1016/j.vibspec.2014.07.003

Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

K. H. Michaelian^*
, S. A. Oladepo
, J. M. Shaw
, X. Liu
, D. Bégué
, I. Baraille

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

Raman and photoacoustic (PA) infrared spectra of fluorene and four derivatives (2,3-benzofluorene, 2-methylfluorene, 2-ethylfluorene and 1,8-dimethylfluorene) were recorded and analyzed in this investigation. Mid- and far-infrared PA spectra were examined from about 2000 to 100 cm^-1. The Raman spectra spanned the same wavenumber range. Observed bands in both PA and Raman spectra were compared with DFT (harmonic) and variational (anharmonic) calculations, and with published spectra. The DFT calculations provided single-molecule frequencies, whereas the variational method yielded results for both monomeric and dimeric species. Many previously unknown bands, including numerous features due to combination and overtone transitions, were identified and assigned in this work.

Original language	English
Pages (from-to)	33-46
Number of pages	14
Journal	Vibrational Spectroscopy
Volume	74
DOIs	https://doi.org/10.1016/j.vibspec.2014.07.003
State	Published - Sep 2014
Externally published	Yes

Bibliographical note

Funding Information:
Combination and overtone bands appear throughout the far- and mid-infrared regions of the PA infrared spectra. These features are most noticeable between about 2700 and 1640 cm −1 , since no fundamental vibrations occur in this interval for the compounds studied in this work. The occurrence of these features in PA spectra of condensed-ring hydrocarbons appears to be a general phenomenon. This contention is supported by separate PA measurements made using a quantum cascade laser [36] .

Keywords

Aromatic hydrocarbons
DFT calculations
Photoacoustic infrared spectroscopy
Raman spectroscopy
Variational calculations

ASJC Scopus subject areas

Spectroscopy

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10.1016/j.vibspec.2014.07.003

Cite this

@article{dc254e4ef26342fda2febe620ef8462d,

title = "Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations",

abstract = "Raman and photoacoustic (PA) infrared spectra of fluorene and four derivatives (2,3-benzofluorene, 2-methylfluorene, 2-ethylfluorene and 1,8-dimethylfluorene) were recorded and analyzed in this investigation. Mid- and far-infrared PA spectra were examined from about 2000 to 100 cm-1. The Raman spectra spanned the same wavenumber range. Observed bands in both PA and Raman spectra were compared with DFT (harmonic) and variational (anharmonic) calculations, and with published spectra. The DFT calculations provided single-molecule frequencies, whereas the variational method yielded results for both monomeric and dimeric species. Many previously unknown bands, including numerous features due to combination and overtone transitions, were identified and assigned in this work.",

keywords = "Aromatic hydrocarbons, DFT calculations, Photoacoustic infrared spectroscopy, Raman spectroscopy, Variational calculations",

author = "Michaelian, \{K. H.\} and Oladepo, \{S. A.\} and Shaw, \{J. M.\} and X. Liu and D. B{\'e}gu{\'e} and I. Baraille",

note = "Funding Information: Combination and overtone bands appear throughout the far- and mid-infrared regions of the PA infrared spectra. These features are most noticeable between about 2700 and 1640 cm −1 , since no fundamental vibrations occur in this interval for the compounds studied in this work. The occurrence of these features in PA spectra of condensed-ring hydrocarbons appears to be a general phenomenon. This contention is supported by separate PA measurements made using a quantum cascade laser [36] . ",

year = "2014",

month = sep,

doi = "10.1016/j.vibspec.2014.07.003",

language = "English",

volume = "74",

pages = "33--46",

journal = "Vibrational Spectroscopy",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Raman and photoacoustic infrared spectra of fluorene derivatives

T2 - Experiment and calculations

AU - Michaelian, K. H.

AU - Oladepo, S. A.

AU - Shaw, J. M.

AU - Liu, X.

AU - Bégué, D.

AU - Baraille, I.

N1 - Funding Information: Combination and overtone bands appear throughout the far- and mid-infrared regions of the PA infrared spectra. These features are most noticeable between about 2700 and 1640 cm −1 , since no fundamental vibrations occur in this interval for the compounds studied in this work. The occurrence of these features in PA spectra of condensed-ring hydrocarbons appears to be a general phenomenon. This contention is supported by separate PA measurements made using a quantum cascade laser [36] .

PY - 2014/9

Y1 - 2014/9

N2 - Raman and photoacoustic (PA) infrared spectra of fluorene and four derivatives (2,3-benzofluorene, 2-methylfluorene, 2-ethylfluorene and 1,8-dimethylfluorene) were recorded and analyzed in this investigation. Mid- and far-infrared PA spectra were examined from about 2000 to 100 cm-1. The Raman spectra spanned the same wavenumber range. Observed bands in both PA and Raman spectra were compared with DFT (harmonic) and variational (anharmonic) calculations, and with published spectra. The DFT calculations provided single-molecule frequencies, whereas the variational method yielded results for both monomeric and dimeric species. Many previously unknown bands, including numerous features due to combination and overtone transitions, were identified and assigned in this work.

AB - Raman and photoacoustic (PA) infrared spectra of fluorene and four derivatives (2,3-benzofluorene, 2-methylfluorene, 2-ethylfluorene and 1,8-dimethylfluorene) were recorded and analyzed in this investigation. Mid- and far-infrared PA spectra were examined from about 2000 to 100 cm-1. The Raman spectra spanned the same wavenumber range. Observed bands in both PA and Raman spectra were compared with DFT (harmonic) and variational (anharmonic) calculations, and with published spectra. The DFT calculations provided single-molecule frequencies, whereas the variational method yielded results for both monomeric and dimeric species. Many previously unknown bands, including numerous features due to combination and overtone transitions, were identified and assigned in this work.

KW - Aromatic hydrocarbons

KW - DFT calculations

KW - Photoacoustic infrared spectroscopy

KW - Raman spectroscopy

KW - Variational calculations

UR - https://www.scopus.com/pages/publications/84905512220

U2 - 10.1016/j.vibspec.2014.07.003

DO - 10.1016/j.vibspec.2014.07.003

M3 - Article

AN - SCOPUS:84905512220

SN - 0924-2031

VL - 74

SP - 33

EP - 46

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

ER -

Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

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