期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4929575
关键词
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资金
- Portuguese Fundacao para a Ciencia e a Tecnologia (FCT) [SFRH/BPD/77276/2011, Pest-OE/QUI/UI0313/2014]
- Academy of Finland through the Center of Excellence in Computational Molecular Science
- Project KUMURA [1277993]
Acetic acid (AA) dimers are studied experimentally by infrared spectroscopy in a N-2 matrix and theoretically at the MP2/6-311++G(2d,2p) level of approximation. This work is focused on the first preparation and characterization of structures containing the higher-energy (cis) conformer of AA. Nine trans-trans, fourteen trans-cis, and six cis-cis dimers are theoretically predicted. Five trans-trans and a number of trans-cis dimers are identified in the experiments, but no indication of cis-cis dimers is found. Two trans-trans dimers and the trans-cis dimers are reported for the first time. One trans-cis dimer is prepared by selective vibrational excitation of the structurally related trans-trans dimer, which converts one of the trans subunits to the cis form. Several trans-cis dimers are obtained by annealing of a matrix containing both trans and cis monomers of AA. Tunneling-induced conversion of the trans-cis dimers into trans-trans forms (including two new trans-trans forms) is observed at low temperatures. (C) 2015 AIP Publishing LLC.
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