The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry