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- W2027656571 abstract "Processes of conformational changes, hydrogen bonding and phase transitions of β,β′-dichloropivalic acid have been studied by means of Raman and IR spectroscopy, and quantum chemistry (ab initio, semi-empirical AM1 and PM3) calculations. Both the AM1 and PM3 as well as ab initio methods give the conformer with eclipsed C–C and CO bonds (cis conformer) as the lowest energy conformer. They also predict the trans conformer to be rather stable (ΔE=0.2–0.9 kJ/mol). The enthalpy differences calculated from experimental IR spectra of β,β′-dichloropivalic acid solution in C2Cl4 are 52±4 kJ/mol and 22±5 kJ/mol for the monomer↔cyclic dimer and open dimer↔cyclic dimer equilibria, respectively. The high temperature solid phase of β,β′-dichloropivalic acid is found to be a plastically crystalline phase, and this phase is formed on cooling of the melt only. A description of the molecular motion of β,β′-dichloropivalic acid in the melt as well as in the high temperature solid phase in terms of rapid isotropic reorientations is appropriate." @default.
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- W2027656571 date "1998-09-01" @default.
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- W2027656571 title "Raman and IR studies of isomerization and self-association of β,β′-dichloropivalic acid" @default.
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- W2027656571 doi "https://doi.org/10.1016/s0924-2031(98)00028-9" @default.
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