title: Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations.
abstract: The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-chemical calculations at the MP2 and DFT levels of theory. Further experimental measurements such as UV-visible, IR and Raman spectroscopy were complemented with the corresponding theoretical studies. All experimental results and calculations confirm the presence of two conformers namely anti-gauche (C1 symmetry) and anti-anti (Cs symmetry). The conformational preference was rationalised by NBO and AIM analyses. Molecular properties such as ionisation potential, electronegativity, chemical potential, chemical hardness and softness were deduced from HOMO-LUMO analyses. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum. A detailed interpretation of the infrared and Raman spectra of the title compound are reported. Using calculated frequencies as a guide, IR and Raman spectra also provide evidence for the presence of both C1 and Cs conformers.
authors.affiliation: INQUINOA (CONICET-UNT), Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN. S. M. de Tucumán. R., Argentina. altabef@fbqf.unt.edu.ar.
authors.forename: Diego M
authors.initials: DM
authors.lastname: Gil
authors.forename: María E
authors.initials: ME
authors.lastname: Tuttolomondo
authors.forename: Sebastian
authors.initials: S
authors.lastname: Blomeyer
authors.forename: Christian G
authors.initials: CG
authors.lastname: Reuter
authors.forename: Norbert W
authors.initials: NW
authors.lastname: Mitzel
authors.forename: Aída Ben
authors.initials: AB
authors.lastname: Altabef