Assessment of Gaussian-3X theory for chlorinated organic molecules. Enthalpies of formation of chlorobenzenes and predictions for polychlorinated aromatic compounds

Structural Chemistry

Volumn 17, Issue 4, 2006, Pages 383-392

  Dorofeeva, Olga V ^a   Vishnevskiy, Yuriy V ^a   Moiseeva, Natalia F ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Chlorobenzenes; Chloroethanes; Chloroethylenes; Chloromethanes; Dichlorophenols; Enthalpy of formation; G3X theory; Polychlorinated aromatics

Indexed keywords

EID: 33750472382     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-006-9047-8     Document Type: Article

References (26)

1. Pedley JB (1994) Thermochemical data and structures of organic compounds, vol. 1. Thermodynamic Research Center: College Station, Texas
2. Platonov VA, Simulin Yu N (1983) Russ J Phys Chem 57:840 (Engl Trans)
3. Platonov VA, Simulin Yu N (1984) Russ J Phys Chem 58:1630 (Engl Trans)
4. Platonov VA, Simulin Yu N (1985) Russ J Phys Chem 59:179 (Engl Trans)
5. Platonov VA, Simulin Yu N, Rosenberg MM (1985) Russ J Phys Chem 59:814 (Engl Trans)
6. Yan H, Gu J, An X, Hu R (1987) Huaxue Xuebao 45:1184. NIST Chemistry WebBook: http://webbook.nist.gov/chemistry
7. Thompson D (1995) Thermochim Acta 261:7
8. Leon LA, Notario R, Quijano J, Sanchez C (2002) J Phys Chem A 106:6618
9. Dorofeeva OV, Moiseeva NF, Yungman VS (2004) J Phys Chem A 108:8324
10. Lee JE, Choi W (2003) J Phys Chem A 107:2693
11. Dorofeeva OV, Yungman VS (2003) J Phys Chem A 107:2848
12. Zhu L, Bozzelli JW (2003) J Phys Chem Ref Data 32:1713
13. Zhai Z-C, Wang Z-Y, Chen X-H, Wang L-S (2005) J Mol Struct (Theochem) 714:123
14. Wang Z-Y, Zhai Z-C, Wang L-S (2005) J Mol Struct (Theochem) 725:55
15. Zhai Z, Wang Z (2005) J Mol Struct (Theochem) 724:221
16. Curtiss LA, Redfern PC, Raghavachari K, Pople JA (2001) J Chem Phys 114:108
17. Manion JA (2002) J Phys Chem Ref Data 31:123
18. Gurvich LV, Veytz IV, Alcock CB (eds) (1990) Thermodynamic properties of individual substances, vol 2, Part I, II. Hemisphere: New York
19. Papina TS, Kolesov VP (1983) Russ J Phys Chem 61:1170 (Engl Trans)
20. Ribeiro da Silva MAV, Ferrão MLCCH, Jiye F (1994) J Chem Thermodyn 26:839
21. Kolesov VP, Papina TS (1983) Russ Chem Rev 52:425 (Engl Trans)
22. Sabbah R, An X (1991) Thermochim Acta 179:81
23. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Revision B03. Gaussian, Inc, Pittsburgh, PA
24. Nicolaides A, Rauk A, Glukhovtsev MN, Radom L (1996) J Phys Chem 100:17460
25. Hehre WJ, Radom L, Schleyer PR, Pople JA (1986) Ab Initio Molecular Orbital Theory. Wiley, New York
26. Gomes JRB, Ribeiro da Silva MAV (2003) J Phys Chem A 107:869