Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol

N. F. C. Mendes*, Mariela M. Nolasco, Paulo J. A. Ribeiro-Claro

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and "full-cluster" trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. Crown
Original languageEnglish
Pages (from-to)119-125
Number of pages7
JournalVibrational Spectroscopy
Publication statusPublished - 2013
Externally publishedYes


  • Computational spectroscopy calculations
  • Cooperativity
  • DFT
  • Itermolecular interaction
  • PiMM


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