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2-chloroethanol have been measured at temperatures

Time:2015/12/18 5:58:00

Acoustic, volumetric and spectroscopic investigations in binary mixtures of formamide/N-methylformamide + 2-chloroethanol at various temperatures

The ultrasonic velocity ( u ) and density ( ρ ) of binary liquid mixtures of formamide (FA) and N-methylformamide (NMF) with 2-chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.1502K, over the entire composition range. From the experimental values of ultrasonic velocity and density, the various acoustical parameters have been evaluated. The excess values of ultrasonic velocity ( u E ), adiabatic compressibility ( β S E ) and molar volume ( V m E ) were also calculated. Further, the infrared spectra of both of the systems, FA02+022-CletOH and NMF02+022-CletOH, have been recorded at room temperature (298.1502K).

Theoretical characterization of gas-phase thermolysis products of ethane-1,2-diol, 2-chloroethanol and 2-fluoroethanol

The transition structures and the activation energies for the possible thermal elimination of H2O, HF and HCl from ethane-1,2-diol, 2-fluoroethanol and 2-chloroethanol respectively, were investigated. The relative stabilities and associated barrier heights of syn and anti vinyl alcohol isomers and their acetaldehyde tautomer were estimated. HF, DFT/B3LYP and MP2 methods at 3-21G, 6-31+G(d), 6-311++G(d,p) and aug-cc-pvdz basis sets were applied to identify the stationary points of the studied systems. The optimized geometries and electronic energies of reactants, transition states and products were analyzed. The dependence of these properties upon the theoretical level was discussed. A concerted proton release and a hydroxide or halide ion expulsion mechanism was proposed to account for the thermal rearrangement of reactants to products. A thorough understanding of syn vinyl alcohol preference is provided by performing natural bond orbital (NBO) analysis. The oxygen atom lone pair (LP) and periplanar hyperconjugative effects are responsible for this preference. It was suggested that the LP hyperconjugative interactions with the C=C σ and π antibonds were the most important origin of the structural differences between the two vinyl alcohol isomers.