Determination of the average orientation of low symmetry planar molecules in anisotropic solvent from two quantum chemically calculated vibrational transition moments

M. Rogojerov, G. Keresztury, B. Jordanov

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4 Citations (Scopus)

Abstract

A new procedure combining a known experimental approach with quantum chemical data is proposed for determination of the average orientation of planar molecules (possessing only Cs symmetry) oriented in nematic solvents. It is based on quantum chemical calculation of the angle between two vibrational transition moments corresponding to in-plane vibrations giving rise to strong IR absorption bands with different dichroic ratios, which allows one to find the principal orientation axes of the oriented molecule. All other vibrational transition moments are then transformed into this coordinate system in order to obtain an improved description providing consistency between experimental and theoretical determinations of transition moment directions. The correction procedure is illustrated by the example of p-nitrobenzaldehyde.

Original languageEnglish
Pages (from-to)227-234
Number of pages8
JournalJournal of Molecular Structure
Volume661-662
Issue number1-3
DOIs
Publication statusPublished - Dec 16 2003

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moments
Molecules
symmetry
Vibration
molecules
Absorption spectra
absorption spectra
vibration
Direction compound

Keywords

  • Linear dichroism
  • Nematic solutions
  • Orientation parameters
  • Vibrational transition moments

ASJC Scopus subject areas

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

Cite this

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abstract = "A new procedure combining a known experimental approach with quantum chemical data is proposed for determination of the average orientation of planar molecules (possessing only Cs symmetry) oriented in nematic solvents. It is based on quantum chemical calculation of the angle between two vibrational transition moments corresponding to in-plane vibrations giving rise to strong IR absorption bands with different dichroic ratios, which allows one to find the principal orientation axes of the oriented molecule. All other vibrational transition moments are then transformed into this coordinate system in order to obtain an improved description providing consistency between experimental and theoretical determinations of transition moment directions. The correction procedure is illustrated by the example of p-nitrobenzaldehyde.",
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AU - Keresztury, G.

AU - Jordanov, B.

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N2 - A new procedure combining a known experimental approach with quantum chemical data is proposed for determination of the average orientation of planar molecules (possessing only Cs symmetry) oriented in nematic solvents. It is based on quantum chemical calculation of the angle between two vibrational transition moments corresponding to in-plane vibrations giving rise to strong IR absorption bands with different dichroic ratios, which allows one to find the principal orientation axes of the oriented molecule. All other vibrational transition moments are then transformed into this coordinate system in order to obtain an improved description providing consistency between experimental and theoretical determinations of transition moment directions. The correction procedure is illustrated by the example of p-nitrobenzaldehyde.

AB - A new procedure combining a known experimental approach with quantum chemical data is proposed for determination of the average orientation of planar molecules (possessing only Cs symmetry) oriented in nematic solvents. It is based on quantum chemical calculation of the angle between two vibrational transition moments corresponding to in-plane vibrations giving rise to strong IR absorption bands with different dichroic ratios, which allows one to find the principal orientation axes of the oriented molecule. All other vibrational transition moments are then transformed into this coordinate system in order to obtain an improved description providing consistency between experimental and theoretical determinations of transition moment directions. The correction procedure is illustrated by the example of p-nitrobenzaldehyde.

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