Structure and bonding of 2,2,2-trichloroethylacetate: An experimental gas phase and computational study

SEBASTIAN BLOMEYER; CHRISTIAN G. REUTER; DIEGO M. GIL; MARÍA E. TUTTOLOMONDO; AÍDA BEN ALTABEF; NORBERT W. MITZEL*

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES

VERLAG Z NATURFORSCH

Lugar: Tübingen; Año: 2011 vol. 71 p. 1253 - 1260

0932-0776

The structural and conformational propertiesof 2,2,2-trichloroethylacetate, H3CCO2CH2CCl3, have beendetermined in the gas phase using gas electron diffraction(GED). The experimental measurements were complementedby MP2 and DFT quantum-chemical calculations.Two conformers separated by a shallow rotational barrierhave been identified, one of C1 (syn-gauche) and theother of Cs symmetry (syn-anti). All calculations indicatethat syn-gauche is preferred in terms of enthalpy, whereassyn-anti seems to be slightly more stable regarding Gibbsfree energy. In the gas-phase structure determination,dynamic models based on different potential energy surfacescans were used.