Studies of structural and thermodynamic properties for polychlorinated thianthrenes by density functional theory

Jiegou Huaxue

Volumn 27, Issue 10, 2008, Pages 1255-1260

  Liu, Hui ^a   Sun, Ping ^a   Liu, Hong Xia ^a   Wang, Zun Yao ^a   Wang, Lian Sheng ^b  

^a JIAXING UNIVERSITY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Polychlorinated thianthrenes; Relative stability; The number and position of ci atom substitution (NCPS) structural and thermodynamic parameters

Indexed keywords

EID: 62549151314     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (14)

1. Karasek. P.; Planeta. J.jRoth, M. Journal of Chromatography A 2007, 1140, 195-204.
2. Richard, L. Geochimica et Cosmochimica Acta 2001, 65, 3827-3877.
3. Sinkkonen, S.; Kolehmainen, E.; Laihia, K.; Koistinen, J.; Rantio, T. EriViron. Sci. Technol. 1993, 27, 1319-1326.
4. Yang, G. Y.; Yu, J.; Wang, Z. Y.; Liu, H. X. Chinese J. Struct. Chem. 2006, 25, 1134-1140
5. Zhao, H. M.; Zhang, X. C.; Yu, J.; Wang, Z. Y. Chinese J. Struct. Chem. 2006, 25, 265-270
6. Liu, H. X.; Wang, Z. Y; Zhai, Z. C.; Liu, H. Y; Wang, L. S. Chinese J. Struct. Chem. 2007, 26, 367-373
7. Wang, Z. Y.; Zhai, Z. C.; Wang, L. S.; Chen, J. L.; Kikuchi, O.; Watanabe, T. J. Mol. Struct.(THEOCHEM.) 2004, 672, 97-104.
8. Wang, Z. Y.; Zhai, Z. C.; Wang, L. S. J. Mol. Struct. (THEOCHEM.) 2005, 725, 55-62.
9. Zhai, Z. C.; Wang, Z. Y. J. Mol. Struct. (THEOCHEM.) 2005, 724, 221-227.
10. Zhai, Z. C.; Wang, Z. Y.; Wang, L. S. J. Mol. Struct. (THEOCHEM.) 2005, 714, 123-131.
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.; 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. G.; Chen, W.; Wong, M. W. J.; Andres, L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 3, Gaussian, Inc., Pittsburgh PA 1998.
12. Dean, J. A. Lange's Handbook of Chemistry, 13th ed.; Science Press: Beijing 1991.
13. Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A. J. Chem. Thermodyn. 1993, 25, 965-992.
14. Wang Z. Y; Han X. Y; Wang L. S. Zhai Z. C. Chinese Science Bulletin 2004, 49, 1431-1436.