Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering

Zhiping Zhuang, Jianbo Cheng, Xu Wang, Yongyi Yin, Guanghui Chen, Bing Zhao, Hongxing Zhang, Gang Zhang

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The molecular geometry and vibrational frequencies of 4,4′-azopyridine (AZPY) were calculated using the density functional theory (DFT) methods. Fourier transform infrared (FTIR), fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of AZPY on the silver foil substrate have been recorded. On the basis of the computed results, FTIR, FT-Raman and NIR-SERS bands were assigned. It is shown that the calculated and observed frequencies are in good agreement with each other for FTIR and FT-Raman spectra. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of AZPY on the silver foil substrate surface.

Original languageEnglish (US)
Pages (from-to)77-82
Number of pages6
JournalJournal of Molecular Structure
Volume794
Issue number1-3
DOIs
StatePublished - Aug 7 2006

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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