Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7691359 | Vibrational Spectroscopy | 2014 | 5 Pages |
Abstract
Stable isomers of trifluoroacetic acid (TFA) pentahydrate clusters, TFA-(H2O)5, have been explored by using density functional theory calculations. As done for TFA-(H2O)4 (Ito, 2013), structure optimization and vibrational calculations were performed for 70 isomeric structures (68 for neutral and 2 for ion-pair species, respectively) at the B971/6-311++G(3df,3pd) level. We found that the edge-sharing bicyclic isomer is at the global minimum and that three other isomers lie energetically within 100Â cmâ1. Two types of ion-pair species were found to be unstable by 1100Â cmâ1 in comparison with the global minimum. The results were compared with infrared spectra observed in nitrogen matrix.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Fumiyuki Ito,