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

Keywords

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

Fingerprint Dive into the research topics of 'Polarised single crystal infra-red spectra and optical indicatrix rotation in an organic charge transfer molecule'. Together they form a unique fingerprint.

  • Cite this