Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

Journal of Physical Organic Chemistry

Volumn 18, Issue 2, 2005, Pages 134-141

  Notario, Rafael ^a   Quijano, Jairo ^b   Sánchez, Claudia ^c   Vélez, Ederley ^b  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

^c Politecnico Colombiano Jaime Isaza Cadavid   (Colombia)

Author keywords

Ab inito; Carbonate esters; Decomposition; Gas phase; Mechanism

Indexed keywords

ALCOHOLS; CARBONATES; DECOMPOSITION; ETHYLENE; GASES; PHASE COMPOSITION; PYROLYSIS; REACTION KINETICS;

AB INITIO; CARBONATE ESTERS; CYCLIC TRANSITION; GAS PHASE;

ESTERS;

EID: 12444293813     PISSN: 08943230     EISSN: None     Source Type: Journal    
DOI: 10.1002/poc.866     Document Type: Conference Paper

References (39)

1. Smith GG, Kösters B. Chem. Ber. 1960; 93: 2400-2404.
2. Smith GG, Jones DAK, Taylor R. J. Org. Chem. 1963; 28: 3547-3550.
3. Gordon AS, Norris WP. J. Phys. Chem. 1965; 69: 3013-3017.
4. Smith GG, Lum KK, Kirby JA, Posposil J. J. Org. Chem. 1969; 34: 2090-2095.
5. Bigley DB, Wren CM. J. Chem. Soc., Perkin Trans. 2 1972; 926-928.
6. Bigley DB, Wren CM. J. Chem. Soc., Perkin Trans. 2 1972; 1744-1745.
7. Bigley DB, Wren CM. J. Chem. Soc., Perkin Trans. 2 1972; 2359-2361.
8. Bigley DB, Brown C, Weatherhead RH. J. Chem. Soc., Perkin Trans. 2 1976; 701-703.
9. Cross JTD, Hunter R, Stimson VR. Aust. J. Chem. 1976; 29: 1477-1481.
10. Amin HB, Taylor R. J. Chem. Soc., Perkin Trans. 2 1978; 1090-1095.
11. Al-Awadi N, Bigley DB. J. Chem. Soc., Perkin Trans. 2 1979; 497-500.
12. Al-Awadi N, Bigley DB. J. Chem. Soc., Perkin Trans. 2 1982; 773-775.
13. Taylor R. J. Chem. Soc., Perkin Trans. 2 1983; 291-296.
14. Herzler J, Manion JA, Tsang W. J. Phys. Chem. A 1997; 101: 5494-5499.
15. DePuy CH, King RW. Chem. Rev. 1960; 60: 431-457.
16. Bader RFW, Bourns AN. Can. J. Chem. 1961; 39: 348-358.
17. Lee I, Cha OJ, Lee BS. Bull. Korean Chem. Soc. 1991; 12: 97-101.
18. Li Y, Hong S, Wang S. Wuli Huaxue Xuebao 1995; 11: 414-418; Chem. Abstr. 1995; 123: 111291.
19. Li Y, Hong S, Wang S. Wuli Huaxue Xuebao 1995; 11: 414-418; Chem. Abstr. 1995; 123: 111291.
20. Kim CK, Lee BS. Lee I. J. Phys. Org. Chem. 1993: 6: 215-222.
21. Frisch MJ, Trucks GW. Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR. Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V. Cossi M, Cammi R. Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R. Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andrés JL, González C, Head-Gordon M, Replogle ES. Pople JA, Gaussian 98, Revision A. 11.3. Gaussian: Pittsburgh, PA, 2001.
22. Møller C, Plesset M. Phys. Rev. 1934; 46: 618-622.
23. Ditchfield R, Hehre WJ, Pople JA. J. Chem. Phys. 1971; 54: 724-728.
24. Scott PA, Radom L. J. Phys. Chem. 1996; 100: 16502-16513.
25. McQuarrie DA, Simon JD. Molecular Thermodynamics. University Science Books: Sausalito, CA. 1999.
26. McIver JV Jr. Acc. Chem. Res. 1974; 7: 72-77.
27. Fukui K. J. Phys. Chem. 1970; 74: 4161-4163.
28. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR. J. Comput. Chem. 1983; 4: 294-301.
29. Reed AE, Weinhold F. J. Chem. Phys. 1983; 78: 4066-4073.
30. Reed AE, Curtiss LA, Weinhold F Chem. Rev. 1988: 88: 899-926.
31. Wiberg KB. Tetrahedron 1968; 24: 1083-1096.
32. Glendening ED, Reed AE, Carpenter JE. Weinhold F. NBO, Version 3.1. Madison, WI, 1988.
33. Glasstone KJ, Laidler KJ. Eyring H. The Theory of Rate Processes. McGraw-Hill: New York, 1941; Chapt. 4.
34. Benson SW. The Foundations of Chemical Kinetics. McGraw-Hill: New York, 1969.
35. Quijano J, Notario R, Chamorro E, León LA, Sánchez C, Alarcón G, Quijano JC, Chuchani G. J. Phys. Org. Chem. 2002: 15: 413-419.
36. Chamorro E, Quijano J, Notario R, Sánchez C, León LA, Chuchani G. Int. J. Quantum Chem. 2003; 91: 618-625.
37. Notario R, Quijano J, León LA, Sánchez C, Quijano JC, Alarcón G, Chamorro E, Chuchani G. J. Phys. Org. Chem. 2003; 16: 166-174.
38. Moyano A, Pericàs MA, Valentí E. J. Org. Chem. 1989; 54: 573-582.
39. Domingo LR, Picher MT, Safont VS, Andrés J, Chuchani G. J. Phys. Chem. A 1999; 103: 3935-3943.