Matrix-isolation study of the phenol-water complex and phenol dimer

Gennady Yu Gor, Salla Tapio, Alexandra V. Domanskaya, Markku Räsänen, Alexander V. Nemukhin, Leonid Khriachtchev

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

The FTIR experiments in argon matrices provide a large number of bands of the phenol-water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol-water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol-water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol-water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.

Original languageEnglish (US)
Pages (from-to)9-15
Number of pages7
JournalChemical Physics Letters
Volume517
Issue number1-3
DOIs
StatePublished - Nov 28 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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