title: DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH(3)CO(2)CH(2)CCl(3).
abstract: The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH(3)CO(2)CH(2)CCl(3), were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spectroscopy. The experimental and calculations confirm the presence of two conformers, one with anti, gauche conformation (C1 symmetry) and another with anti, anti form (Cs symmetry). The conformational preference was studied using the total energy scheme, NBO and AIM analysis. The infrared spectra of CH(3)CO(2)CH(2)CCl(3) are reported in the liquid and solid phases and the Raman spectrum in liquid phase. Using calculated frequencies as a guide, evidence for both C1 and Cs conformers is obtained in the IR and Raman spectra.
authors.affiliation: INQUINOA, CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
authors.forename: Diego M
authors.initials: DM
authors.lastname: Gil
authors.affiliation: INQUINOA, CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
authors.forename: María E
authors.initials: ME
authors.lastname: Tuttolomondo
authors.affiliation: INQUINOA, CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina. Electronic address: altabef@fbqf.unt.edu.ar.
authors.forename: Aída
authors.initials: A
authors.lastname: Ben Altabef
mesh_terms: D004980:Ethane / Q000031:analogs & derivatives* / Q000737:chemistry; D006843:Hydrocarbons, Chlorinated / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C000592505:2,2,2-trichloroethylacetate; D006843:Hydrocarbons, Chlorinated; D004980:Ethane
keywords: 2,2,2-Trichloroethylacetate; Ab initio calculations; DFT calculations; Infrared and Raman spectroscopy