Abstract
n-Propyl chloroacetate has been shown by thermal analysis to undergo three enantiotropic phase transitions at 207, 204, and 110 K; the phases are designated as crystals I, II, III, and IV in order of decreasing temperature. The transitions were confirmed by the temperature dependence of the 35 Cl NQR (nuclear quadrupole resonance) spectrum. The analysis of the vibrational spectra indicated that the molecules in crystal I take the trans-trans-trans conformation with respect to the internal rotation axes ClCH 2 -C(=O)O-CH 2 -CH 2 CH 3 , while in crystals III and IV, the molecules withe the trans-trans-trans and trans-trans-gauche conformations coexist. The normal-coordinate calculations also supported the conformations deduced from the observed vibrational spectra. The phase transition between crystals I and III via crystal II was thus found to accompany rotational isomerism
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