Cooperativity effects in cyclic trifluoromethanol trimer: An ab initio study

William E. Doering, Rubén D. Parra, X. C. Zeng

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

For the first time, ab initio molecular orbital calculations are used to provide information on the dimer and cyclic trimer of trifluoromethanol. In order to better understand the system, the monomer is also investigated. Molecular geometries, binding energies, and harmonic vibrational frequencies of monomer, dimer and trimer are investigated at the Hartree-Fock Self-Consistent level using the 6-31+G(d,p), 6-31++G(2d,2p), and the 6-311++G(2d,2p) basis sets. Because the primary goal of this study is to examine cooperativity effects, particular attention is given to parameters such as O-O distances, electronic charge densities at the bond critical points, shifts in the stretching frequencies of the donor O-H bond, and the length of the donor O-H bond. The cooperativity factor found using the HF/6-311++G(2d,2p) method ranged from 1.49 to 1.90 for the three hydrogen bonds in the cyclic trimer.

Original languageEnglish (US)
Pages (from-to)119-126
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume431
Issue number1-2
DOIs
StatePublished - Apr 20 1998

Keywords

  • Ab initio
  • Cooperativity
  • Hydrogen bonding
  • Perfluoromethanol

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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