Polarised single crystal infra-red spectra and optical indicatrix rotation in an organic charge transfer molecule

R.T. Bailey, G.H. Bourhill, F.R. Cruickshank, J.N. Sherwood, M.C. Tedford

Research output: Contribution to journalArticle

Abstract

Polarised infrared reflectance spectra have been obtained for oriented single crystals of the polar organic nonlinear optical material 2-(α-methylbenzylamino)-5-nitropyridine (MBANP). The strong charge transfer electronic absorption was measured in several solvents and as a thin solid film. DFT calculations of vibrational frequencies and eigenvectors were used to assign relevant vibrational features and to derive useful information about the molecular structure. The intensities of the bands associated with the donor and acceptor groups are increased by electron phonon coupling with the strong charge transfer transition. This results in unusually strong NO2and N-H stretching vibrations. The spectra are consistent with a large rotation of the optical indicatrix with increasing wavelength due to the bent shape and strong electron-phonon coupling in the molecule. © 2013 Published by Elsevier B.V.
Original languageEnglish
Pages (from-to)152-156
Number of pages5
JournalJournal of Molecular Structure
Volume1048
DOIs
Publication statusPublished - 24 Sep 2013

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Optical rotation
Charge transfer
Single crystals
Infrared radiation
Molecules
Optical materials
Electrons
Vibrational spectra
Electron transitions
Discrete Fourier transforms
Eigenvalues and eigenfunctions
Molecular structure
Stretching
Wavelength

Keywords

  • Charge transfer
  • Optical indicatrix rotation
  • Oriented single crystal
  • Polarised infrared

Cite this

Bailey, R.T. ; Bourhill, G.H. ; Cruickshank, F.R. ; Sherwood, J.N. ; Tedford, M.C. / Polarised single crystal infra-red spectra and optical indicatrix rotation in an organic charge transfer molecule. In: Journal of Molecular Structure. 2013 ; Vol. 1048. pp. 152-156.
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Polarised single crystal infra-red spectra and optical indicatrix rotation in an organic charge transfer molecule. / Bailey, R.T.; Bourhill, G.H.; Cruickshank, F.R.; Sherwood, J.N.; Tedford, M.C.

In: Journal of Molecular Structure, Vol. 1048, 24.09.2013, p. 152-156.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Polarised single crystal infra-red spectra and optical indicatrix rotation in an organic charge transfer molecule

AU - Bailey, R.T.

AU - Bourhill, G.H.

AU - Cruickshank, F.R.

AU - Sherwood, J.N.

AU - Tedford, M.C.

PY - 2013/9/24

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AB - Polarised infrared reflectance spectra have been obtained for oriented single crystals of the polar organic nonlinear optical material 2-(α-methylbenzylamino)-5-nitropyridine (MBANP). The strong charge transfer electronic absorption was measured in several solvents and as a thin solid film. DFT calculations of vibrational frequencies and eigenvectors were used to assign relevant vibrational features and to derive useful information about the molecular structure. The intensities of the bands associated with the donor and acceptor groups are increased by electron phonon coupling with the strong charge transfer transition. This results in unusually strong NO2and N-H stretching vibrations. The spectra are consistent with a large rotation of the optical indicatrix with increasing wavelength due to the bent shape and strong electron-phonon coupling in the molecule. © 2013 Published by Elsevier B.V.

KW - Charge transfer

KW - Optical indicatrix rotation

KW - Oriented single crystal

KW - Polarised infrared

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JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

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