Density Functional theory calculation on polychlorinated anthraquinones: Their gas phase thermodynamic function and implication of the Cl substituted position

Journal of Chemical and Engineering Data

Volumn 55, Issue 3, 2010, Pages 1077-1086

  Wang, Chen ^a   Liu, Hong X ^b   Fang, Zhe Y ^a   Wang, Zun Y ^c  

^a PEKING UNIVERSITY   (China)

^b JIAXING UNIVERSITY   (China)

^c NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CL ATOMS; CONSTANT PRESSURES; DENSITY FUNCTIONAL THEORY CALCULATIONS; GASPHASE; GAUSSIANS; ISODESMIC REACTIONS; LEAST SQUARES METHODS; MOLAR HEAT CAPACITIES; OUTPUT DATA; POLYCHLORINATED DIBENZO- P - DIOXINS; RELATIVE STABILITIES; STANDARD ENTHALPY OF FORMATION; STANDARD GIBBS ENERGY; TEMPERATURE DEPENDENCE; THERMODYNAMIC FUNCTIONS; THERMODYNAMIC PARAMETER;

GIBBS FREE ENERGY; KETONES; ORGANIC POLLUTANTS; ORGANIC POLYMERS; STANDARDS; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 77949439284     PISSN: 00219568     EISSN: 15205134     Source Type: Journal    
DOI: 10.1021/je9003564     Document Type: Article

References (22)

1. Seiji, T.; Niels-Ulrik, F.; Masamitsu, H.; Keizo, S.; Katsumi, M. Quenching of bacteriochlorophyll fluorescence in chlorosomes from chloroflexus aurantiacus by exogenous quinones. Photochem. Photobiol. 2000, 72 (3), 345-350.
2. Yen, J. H.; Lin, K. H.; Wang, Y. S. Acute lethal toxicity of environmental pollutants to aquatic organisms. Ecotoxicol. Environ. Saf. 2002, 52, 113-116.
3. Bramble, L. A.; Boardman, G. D.; Bevan, D. R.; Dietrich, A. M. Rat liver mitochondrial and microsomal tests for the assessment of quinone toxicity. Environ. Toxicol. Chem. 1994, 13 (2), 307-316.
4. Thompson, D.; Ewan, B. C. R. A group additivity algorithm for polychlorinated dibenzofurans derived from selected DFT analyses. J. Phys. Chem. A 2007, 111, 5043-5047.
5. Zeng, X.; Freeman, P. K.; Vasil'ev, Y. V.; Voinov, V. G.; Simonich, S. L.; Barofsky, D. F. Theoretical Calculation of Thermodynamic Properties of Polybrominated Diphenyl Ethers. J. Chem. Eng. Data 2005, 50, 1548-1556.
6. Kroon, M. C.; Buijs, W.; Peters, C. J.; Witkamp, G. J. Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids. Thermochim. Acta 2007, 465, 40- 47.
7. Larowe, D. E.; Helgeson, H. C. The energetics of metabolism in hydrothermal systems: Calculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and NAD and NADP at elevated temperatures and pressures. Thermochim. Acta 2006, 448, 82-106.
8. Wang, Z. Y.; Zhai, Z. C.; Wang, L. S.; Chen, J. L.; Kikuchi, O.; Watanabe, T. Prediction of gas phase thermodynamic function of polychlorinated dibenzo-p-dioxins using DFT. J. Mol. Struct.: THEOCHEM 2004, 672 (1-3), 97-104.
9. Wang, Z. Y.; Wu, Y. C.; Kikuchi, O.; Watanabe, T. DFT study of tetrachlorinated dibenzo-p-dioxins. Acta Chim. Sin. 2003, 61, 840- 845.
10. Wang, Z. Y.; Han, X. Y.; Zhai, Z. C.; Wang, L. S. Study on the thermodynamic property and relative stability of a series of polychlorinated biphenyls by density functional theory. Acta Chim. Sin. 2005, 63, 964-972.
11. Wei, X. Y.; Liu, H.; Wang, Z. Y.; Zhu, J. J. Computational note on thermodynamic function of Polychlorinated Phenoxathiins (PCPTs). J. Mol. Struct.: THEOCHEM 2008, 857, 126-127.
12. Irikura, K. K. THERMO.PL; National Institute of Standards and Technology: Gaithersburg, MD, 2002.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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.; Baboul, A. G.; 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.; 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 03 (Revision A.1); Gaussian, Inc.: Pittsburgh, PA, 2003.
14. Lee, J. E.; Choi, W.; Mhin, B. J. DFT calculation on the thermodynamic properties of polychlorinated dibenzo-p-dioxins: intramolecular Cl-Cl repulsion effects and their thermochemical implications. J. Phys. Chem. A. 2003, 107, 2693-2699.
15. Dean, J. A., Ed.; Lange's Handbook of Chemistry, 13th ed.; McGraw- Hill: New York, 1991.
16. Foresman, J. B.; Frisch, A. Exploring chemistry with electronic structure methods; 2nd ed.; Gaussian Inc.: Pittsburgh, PA, 1996.
17. Liu, H. X.; Yang, G. Y.; Wang, Z. Y.; Wang, L. S. Study of stability and thermodynamic properties for polychlorinated dihydrophezines by density functional theory. Can. J. Chem. Eng., in press.
18. Yuan, L. X.; Yu, J.; Wang, Z. Y.; Liu, H. X.; Ju, X. H. Thermodynamic property and relative stability of 76 polybrominated naphthalene by density functional theory. J. Chem. Eng. Data 2006, 51, 2032-2037.
19. Frenkel, M.; Marsh, K. N.; Kabo, G. J.; Wilhoit, R. C.; Roganov, G. N. Thermodynamics of organic in the gas state; CRC press: Boca Raton, FL, 1994.
20. Grabda, M.; Kudlak, S. O.; Shibata, E.; Nakamura, T. Gas phase thermodynamic properties of PBDEs, PBBs, PBPs, HBCD and TBBPA predicted using DFT method. J. Mol. Struct.: THEOCHEM 2007, 822, 38-44.
21. Yao, Y. B.; Xie, T.; Gao, Y. M. Handbook of Physics and Chemistry; Shanghai Science and Technology Press: Shanghai, 1985; pp 912- 1015.
22. Wang, Z. Y.; Han, X. Y.; Wang, L. S.; Zhai, Z. C. The relationship between the toxicity and the molecular volume for dioxins, organic phosphorus and straight-chain fatty alcohol. Chin. Sci. Bull. 2004, 49, 1431-1436.