A theoretical prediction of thermodynamic properties of chlorine fluorides

Thermochimica Acta

Volumn 523, Issue 1-2, 2011, Pages 79-83

  Du, Hongchen ^a   Liu, Yan ^a   Wang, Fang ^a   Zhang, Jianying ^a   Liu, Hui ^a   Gong, Xuedong ^a,b  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Chlorine fluorides; G3; G3X; Heat of formation; Thermodynamic functions

Indexed keywords

EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FORMATION REACTION; G3; G3 THEORIES; G3X; HEAT OF FORMATION; HEATS OF FORMATION; ROOM TEMPERATURE; STANDARD THERMODYNAMIC FUNCTIONS; THEORETICAL PREDICTION; THERMODYNAMIC FUNCTIONS; TITLE COMPOUNDS;

CHLORINE; THERMOCHEMISTRY; THERMODYNAMIC PROPERTIES;

FLUORINE COMPOUNDS;

EID: 80051589474     PISSN: 00406031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tca.2011.05.002     Document Type: Article

References (42)

1. + cation Inorg. Chem. 8 1969 212 219
2. K.O. Christe International Union of Pure and Applied Chemistry XXIVth International Congress of Pure and Applied Chemistry, vol. 4 1974 115 141
3. K.O. Christe, and C.J. Schack Chlorine oxyfluorides Adv. Inorg. Chem. Radiochem. 18 1976 319 398
4. J.I. Musher Angew. Chem. 8 1969 68 83
5. J.I. Musher Angew. Chem. Intern. Ed. Engl. 8 1969 54 68
6. K. Akiba Chemistry of Hypervalent Compounds 1999 Wiley-VCH New York
7. G.N. Lewis The atom and the molecule J. Am. Chem. Soc. 38 1916 762 785
8. I. Langmuir The arrangement of electrons in atoms and molecules J. Am. Chem. Soc. 41 1919 868 934
9. R.L.R.J. David, and D.E. Mann Infrared spectrum and structure of perchloryfluoride J. Chem. Phys. 25 1956 1128 1131
10. D. Pilipovich, R.D. Wilson, H.F. Bauer, Synthesis of oxychlorine trifluoride, U.S. Patent, (1972).
11. D. Pilipovich, H.H. Rogers, and R.D. Wilson Chlorine trifluoride oxide II. Photochemical synthesis Inorg. Chem. 11 1972 2192 2195
12. K.O. Christe, and E.C. Curtis Chlorine trifluoride oxide. III. Vibrational spectrum, force constants, and thermodynamic properties Inorg. Chem. 11 1972 2196 2201
13. C.J. Shack, C.B. Lindahl, D. Pilipovich, and K.O. Christe Chlorine trifluoride oxide IV. Reaction chemistry Inorg. Chem. 11 1972 2201 2205
14. 4O- Inorg. Chem. 11 1972 2209 2211
15. K.O. Christe, E.C. Curtis, and C.J. Schack Chlorine trifluoride oxide VII. The difluorooxychloronium (V) cation Inorg. Chem. 11 1972 2212 2215
16. K.O. Christe, C.J. Schack, and D. Pilipovich Chlorine trifluoride Oxide V. Complex formation with Lewis acids and bases Inorg. Chem. 11 1972 2205 2208
17. D. Pilipovich, C.B. Lindahl, C.J. Schack, R.D. Wilson, and K.O. Christe Chlorine trifluoride Oxide. I. Preparation and properties Inorg. Chem. 11 1972 2189 2192
18. - Anorg. Allg. Chem. 628 2002 1991 1999
19. 2 Inorg. Nucl. Chem. Lett. 8 1972 457 459
20. 2. Synthesis and properties Inorg. Chem. 12 1973 1356 1357
21. K.O. Christe, and E.C. Curtis Chlorine trifluoride dioxide vibrational spectrum, force constants, and thermodynamic properties Inorg. Chem. 12 1973 2245 2251
22. K.O. Christe, E.C. Curtis, and R. Bougon Bromine trifluoride oxide vibrational spectrum, force constants, and thermodynamic properties Inorg. Chem. 17 1978 1533 1539
23. + Inorg. Chem. 8 1969 2489 2494
24. + Inorg. Chem. 12 1973 1358 1362
25. 2 Acta Phys. Chim. Sin. 23 2007 1099 1104
26. X.Z. Xu, M.J. Pei, M. Li, Q.Y. Xu, and H.Y. Wei Explosive reaction characteristics on Hydrocarbon and fluorine agent Chin. J. Explos. Propell. 22 1999 36 38
27. H. Yan, X.D. Gong, Y.F. Luo, Y.H. Wu, D.X. Wang, and S.L. Wang Theoretical study on the reaction of chlorine trifluoride with propylene oxide by density functional theory Acta Chim. Sin. 67 2009 2845 2850
28. L.B. Niu, Z.Y. Liu, S.L. Wang, Y.F. Luo, and X.L. Sun Theoretical study on the reaction of chlorine trifluoride oxide with propane by density functional theory Acta Chim. Sin. 68 2010 1787 1792
29. n, n = 1-7, and their singly charged cations and anions: a Gaussian-3 and Gaussian-3X study J. Phys. Chem. A 106 2002 11271 11276 (Pubitemid 35433889)
30. L.A. Curtiss, K. Raghavachari, G.W. Truck, and J.A. Pople Gaussian-3 (G3) theory for molecules containing first and second-row atoms J. Chem. Phys. 109 1998 7764 7776 (Pubitemid 128678347)
31. L.A. Curtiss, P.C. Redfern, K. Raghavachari, and J.A. Pople Gaussian-3X (G3X) theory: use of improved geometries, zero-point energies, and Hartree-Fock basis sets J. Chem. Phys. 114 2001 108 117 (Pubitemid 32088365)
32. L.V. Gurvich, I.V. Veyts, and C.B. Alcock Thermodynamic Properties of Individual Substances 1994 CRC Press Boca Raton, FL
33. M.W. Chase, C.A. Davies, J.R. Downey, D.J. Frurip, R.A. McDonald, and A.N. Syverud JANAF thermochemical tables, 3rd ed. J. Phys. Chem. Ref. Data 14 Suppl. 1 1985
34. n (n = 1-3) Chem. Phys. Lett. 323 2000 498 505
35. R.L. Potter Thermodynamic properties of oxygen fluoride and chlorine fluoride from spectroscopic data J. Chem. Phys. 17 1949 957 959
36. 2 bromo compounds and radicals. A relativistic ab Initio study J. Phys. Chem. A 108 2004 7752 7761
37. 3Br J. Comput. Chem. 28 2007 1582 1592 (Pubitemid 46853796)
38. N.L. Ma, K.C. Lau, S.H. Chien, and W.K. Li Thermochemistry of hydrochlorofluoromethanes revisited: a theoretical study with the Gaussian-3 (G3) procedure Chem. Phys. Lett. 311 1999 275 280 (Pubitemid 129556545)
39. J. Zhang, W. Zhou, Y. Li, H. Gao, and Z. Zhou Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons J. Fluorine Chem. 131 2010 606 611
40. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, C.Y. Peng, A. Nanayakkara, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
41. J.A. Dean Lange's Handbook of Chemistry 15th ed. 1999 McGraw-Hill New York
42. D.R. Lide CRC Handbook of Chemistry and Physics 1993 CRC press