Vibrational transition moment directions of a terminally p-nitrobenzyl substituted long-chain alkanethiol by polarized infrared spectra and DFT calculations

M. Rogojerov, P. Angelova, G. Keresztury, D. Tsankov

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Transition moment directions of the vibrational states of nitro and carbonyl groups of p-nitrobenzyl-16-mercaptohexadecanoate are evaluated by infrared linear dichroism (IR LD) to be further exploited as film orientation markers in self-assembled monolayers (SAMs) that the respective compound forms on metal surfaces. DFT calculations followed by a complete normal coordinate analysis were employed to assist in the vibrational bands assignments. The analysis of the experimental IR LD spectra in conjunction with the step-wise reduction procedure of Thulstrup-Eggers indicated that the transition moment directions of the antisymmetric NO2 stretching and the carbonyl stretching modes are collinear, and confirmed previous results that those of the symmetric and the antisymmetric NO2 stretching vibrations are not exactly mutually perpendicular.

Original languageEnglish
Pages (from-to)64-70
Number of pages7
JournalVibrational Spectroscopy
Issue number1
Publication statusPublished - Jan 16 2007



  • DFT calculations
  • IR linear dichroism
  • Self-assembled monolayers
  • Transition moment directions

ASJC Scopus subject areas

  • Spectroscopy

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