Comparative study on the dynamics, polarity, and thermal properties of the isomers of (4-acetyloxyphenyl)-(chlorophenyl)-methanone

Saiz, Enrique; Alvarez, Cristina; Riande, Evaristo; Pinto, Mauricio R.; Salom, Catalina
November 1996
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8266
Academic Journal
The effect of the location of the chlorine atoms on the dynamics, polarity, and thermal properties of the isomers derived from (4-acetyloxyphenyl)-(chlorophenyl)-methanone is discussed. The changes occurring in the dipole moments along the trajectories in their respective conformational spaces are rather large (between 6.0 and 0.3 D) for (4-acetyloxyphenyl)-(2-chlorophenyl)-methanone (2CPM), slightly lower for (4-acetyloxyphenyl)-(3-chlorophenyl)-methanone (3CPM), and relatively small (between 2 and 4 D) for (4-acetyloxyphenyl)-(4-chlorophenyl)-methanone (4CPM). The values of the mean-square dipole moment of 2CPM, 3CPM and 4CPM, calculated from the evolution of their dipole moments along their respective trajectories, are 15.9, 13.1, and 11.2 D2, respectively, in very good agreement with the experimental results 15.8, 13.4, and 11.2 D2, respectively. Both melting and glass transition temperatures of the compounds are discussed in terms of their respective conformational entropies. © 1996 American Institute of Physics.


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