Thermodynamic properties of polychlorinated biphenyls in the gas phase

Journal of Physical Chemistry A

Volumn 108, Issue 40, 2004, Pages 8324-8332

  Dorofeeva, Olga V ^a   Moiseeva, Natalia F ^a   Yungman, Vladimir S ^a  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; BENZENE; ENTROPY; HAMILTONIANS; HYDROCARBONS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; ROTORS; SPECIFIC HEAT; THERMODYNAMICS; VIBRATIONS (MECHANICAL);

GAS PHASES; ISODESMIC REACTIONS; POLYCHLORINATED BENZENES; VIBRATIONAL FREQUENCIES;

POLYCHLORINATED BIPHENYLS;

EID: 6344233853     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0477710     Document Type: Article

References (35)

1. Smith, N. K.; Gorin, G.; Good, W. D.; MeCullough, J. P. J. Phys. Chem. 1964, 68, 940.
2. Pedley J. B. Themochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX, 1994; Vol. I.
3. Shaub, W. M. Thermochim. Acta 1983, 62, 315.
4. (a) TRC Themodynamic Tables - Non-Hydrocarbons. Monochloroand Dichlorobiphenyl; Thermodynamics Research Center, Texas A&M University System: College Station, TX, 1987; p 7340.
5. (b) TRC Themodynamic Tables-Non-Hydrocarbons. Trichlorobiphenyls. Thermodynamics Research Center, Texas A&M University System: College Station, TX, 1988; p 7342.
6. Holmes, D. A.; Harrison, B. K.; Dolfing, J. Environ. Sci. Technol. 1993, 27, 725.
7. Wu, Y. G.; Patel, S. N.; Ritter, E. R.; Bozzelli, J. W. Thermochim. Acta 1993, 222, 153.
8. Dorofeeva, O. V.; Yungman, V. S.; Saks, P. J. Phys. Chem. A 2001, 105, 6621.
9. Mulholland, J. A.; Sarofim, A. F.; Rutledge, G. C. J. Phys. Chem. 1993, 97, 6890.
10. Saito, N.; Fuwa, A. Chemosphere 2000, 40, 131.
11. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
12. Barrett, R. M.; Steele, D. J. Mol. Struct. 1985, 11, 105.
13. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Chem. Phys. Lett. 1997, 270, 419.
14. Dorofeeva, O. V.; Novikov, V. P.; Moiseeva, N. F.; Yungman, V. S. THEOCHEM 2003, 637, 137.
15. Nezel, T.; Müller-Plathe, F.; Müller, M. D.; Buser, H.-R. Chemosphere 1997, 35, 1895.
16. Tang, T.; Nowakowska, M.; Guillet, J. E.; Csizmadia, I. G. THEOCHEM 1991, 232, 133.
17. Zimmerman, R.; Weickhardt, C.; Boesl, U.; Schlag, E. W. J. Mol. Struct. 1994, 327, 81.
18. Andersson, P. L.; Haglund, P.; Tysklind, M. Environ. Sci. Pollut. Res. Int. 1997, 4, 75.
19. Mizukami, Y. THEOCHEM 1999, 488, 11.
20. McKinney, J. D.; Gottschalk, K. E.; Pedersen, L. THEOCHEM 1983, 104, 445.
21. Arulmozhiraja, S.; Selvin, P. C.; Fujii, T. J. Phys. Chem. A 2002, 106, 1765.
22. Aleman, H.; Lielmezs, J. Thermochim. Acta 1973, 7, 69.
23. Dorofeeva, O. V.; Moiseeva, N. F.; Yungman, V. S.; Novikov, V. P. Thermochim. Acta 2001, 374, 7.
24. int is the internal rotational symmetry, and n is the number of energetically equivalent optical isomers. Contrary to entropy, the intrinsic entropy follows the additivity rules for molecular properties.
25. Chirico, R. D.; Knipmeyer, S. E.; Nguen, A.; Steele, W. V. J. Chem. Thermodyn. 1989, 21, 1307.
26. Dorofeeva, O. V.; Yungman, V. S. J. Phys. Chem. A 2003, 107, 2848.
27. Yan, H.; Gu, J.; An, X.; Hu, R. Huaxue Xuebao 1987, 45, 1184; NIST Chemistry Webbook: http://webbook.nist.goy/chemistry/.
28. Yan, H.; Gu, J.; An, X.; Hu, R. Huaxue Xuebao 1987, 45, 1184; NIST Chemistry Webbook: http://webbook.nist.goy/chemistry/.
29. o values for 1,2,4-tri-, penta-, and hexachlorobenzene are not given in Table 4 because the G3//B3LYP calculations for these molecules are beyond our computational possibilities.
30. Platonov, V. A.; Simulin, Yu. N.; Rosenberg, M. M. Russ, J. Phys. Chem. 1985, 59, 814.
31. Thompson, D. Thermochim. Acta 1995, 261, 7.
32. Leon, L. A.; Notario, R.; Quijano, J.; Sanchez, C. J. Phys. Chem. A 2002, 106, 6618.
33. Baboul, A. G.; Curdss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
34. Curtiss, L. A.; Raghavachari, K.; Redfem, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374.
35. Redfem, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 2000, 104, 5850.