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

Journal of Chemical Physics

Volumn 105, Issue 18, 1996, Pages 8266-8273

  Saiz, Enrique ^a   Alvarez, Cristina ^b   Riande, Evaristo ^b   Pinto, Mauricio R ^c   Salom, Catalina ^d  

^a UNIVERSITY OF ALCALÁ   (Spain)

^b INSTITUTO DE CIENCIA Y TECNOLOGÍA DE POLÍMEROS   (Spain)

^c FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^d Electrotechnical Section   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347640270     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472681     Document Type: Article

References (27)

1. W. W. Graessley, Viscoelasticity and Flow in Polymer Melts and Concentrated Solutions in Physical Properties of Polymers, edited by J. E. Mark (American Chemical Society, Washington, D.C., 1984), p. 97.
2. J. D. Ferry, Viscoelastic Properties of Polymers (Wiley-Interscience, New York, 1980).
3. H. Z. Vogel, Phys. 22, 645 (1921).
4. G. S. Fulcher, J. Am. Ceram. Soc. 8, 339 (1925).
5. G. Tammann and W. Z. Hesse, Anorg. Allgem. Chem. 156, 245 (1926).
6. C. A. Angell, Science 267, 1924 (1995).
7. F. H. Stillinger, Science 267, 1935 (1995).
8. A. E. Tonelli, Macromolecules 7, 632 (1974);
9. A. E. Tonelli, Macromolecules 8, 544 (1975);
10. A. E. Tonelli, Macromolecules 10, 633 (1977).
11. L. Garrido, E. Riande, and J. Guzmán, Makromol. Chem. Rapid Commun. 4, 725 (1983).
12. R. C. Nunes, M. R. Pinto, E. Saiz, and E. Riande, Macromolecules 28, 211 (1995).
13. E. A. Guggenheim, Trans. Faraday Soc. 45, 714 (1949);
14. E. A. Guggenheim, Trans. Faraday Soc. 47, 573 (1951).
15. J. W. Smith, Trans. Faraday Soc. 46, 394 (1950).
16. Tripos Associates Inc., St. Louis, MO 63144, U.S.A. A complete reference of the force field is given in Ref. 14.
17. M. Clark, R. D. Cramer III, N. van Opdembosch, J. Comput. Chem. 10, 983 (1989).
18. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science, Oxford, 1992).
19. QCPE, Department of Chemistry, Indiana University, Bloomington, IN 47405, USA.
20. The MOPAC program (Version 5.0) containing the AMI procedure is included in the SYBYL package by agreement between Tripos and QCPE. A description of the procedure is given in J. J. P. Stewart, J. Comput.-Aid. Mol. Des. 4, 1 (1990)
21. and M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
22. A. L. McClellan, Tables of Experimental Dipole Moments (Freeman, San Francisco, 1963), Vol. I
23. Tables of Experimental Dipole Moments Rahara Enterprises, El Cerrito, CA, 1974, Vol. II
24. Tables of Experimental Dipole Moments 1989, Vol. III.
25. E. Saiz; J. P. Hummel, P. J. Flory, and M. Plavsic, J. Phys. Chem. 85, 3211 (1981).
26. The values indicated as low and high limits for the variation of μ are only approximations, since the actual calculation was performed using partial charges instead of adding the vectors that represent group contributions. Thus the result depends not only on the charges, but also on the bond lengths and bond angles, that change along the MD trajectory.
27. H. W. Starkweather and R. H. Boyd, J. Am. Chem. Soc. 64, 410 (1960).