Ab initio studies of methanol, methanethiol and methylamine dimer

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Abstract

Quantum chemical calculations are used to provide structural, vibrational and energetical information on the dimers of the methanol, methylamine and methanethiol systems. These systems were studied employing the DFT(B3LYP) and MP2 methods together with the 6-31 + G** and 6-311 + G** basis sets. We found two distinct potential minima for methylamine (one of them is a transition structure) and methanethiol, and one for the methanol dimer. The properties of these dimers are compared with those of the dimers (H2O)2, (NH3)2 and (CH3SH)2. The interactions in these dimers were analyzed using electron density properties at the bond critical point.

Original languageEnglish
Pages (from-to)179-184
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume594
Issue number3
DOIs
Publication statusPublished - Oct 18 2002

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Keywords

  • Hydrogen bonds
  • Methanethiol
  • Methylamine dimer

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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