Enthalpies of formation and isomerization of aromatic hydrocarbons and ethers by G3(MP2)//B3LYP calculations

Journal of Physical Organic Chemistry

Volumn 22, Issue 6, 2009, Pages 632-642

  Taskinen, Esko ^a  

^a UNIVERSITY OF TURKU   (Finland)

Author keywords

Aromatic ethers; Aromatic hydrocarbons; Enthalpies of formation; Enthalpies of isomerization; G3(MP2) B3LYP calculations

Indexed keywords

AROMATIC ETHERS; B3LYP CALCULATIONS; ENTHALPIES OF FORMATION; EXPERIMENTAL DATA; G3(MP2)//B3LYP CALCULATIONS; GASPHASE; ISOMERIZATION REACTION; REACTION ENTHALPIES;

AROMATIZATION; COMPUTATIONAL METHODS; ELECTRON TRANSITIONS; ENTHALPY; ETHERS; ISOMERIZATION; ISOMERS; ORGANIC COMPOUNDS;

AROMATIC HYDROCARBONS;

EID: 67649909025     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1494     Document Type: Article

References (32)

1. E. Taskinen, A. Taskinen, J. Phys. Org. Chem. 2008, 21, 449-456.
2. E. Taskinen, J. Phys. Org. Chem. 2008. DOI: 10.1002/poc/1422
3. G. Blanquart, H. Pitsch, J. Phys. Chem. A 2007, 111, 6510-6520.
4. J. B. Pedley, R. D. Naylor, S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd edn. Chapman and Hall, London, 1986.
5. A. G. Baboul, L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. Chem. Phys. 1999, 110, 7650-7657.
6. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT. 2004.
7. J. W. Ochterski, Thermochemistry in Gaussian, Gaussian Technical Support Information. 2006.
8. NIST Chemistry Webbook, No. 69, June 2005 Release. Available at http://webbook.nist.gov/chemistry/
9. E. Taskinen, J. Chem. Thermodyn. 1974, 6, 271-280.
10. (Ed.: D. R. Lide,), CRC Handbook of Chemistry and Physics 85th edn. CRC Press, Boca Raton, FL, 2004.
11. R. D. Chirico, W. V. Steele, J. Chem. Thermodyn. 2008, 40, 806-817.
12. R. D. Chirico, W. V. Steele, J. Chem. Eng. Data 1997, 42, 784-790.
13. M. H. Kassaee, D. J. Keffer, W. V. Steele, J. Chem. Eng. Data 2007, 52, 1843-1850.
14. D. M. Speros, F. D. Rossini, J. Phys. Chem. 1960, 64, 1723-1727.
15. R. D. Chirico, S. E. Knipmeyer, A. Nguyen, W. V. Steele, J. Chem. Thermodyn. 1993, 25, 1461-1494.
16. W. V. Steele, R. D. Chirico, N. K. Smith, J. Chem. Thermodyn. 1995, 27, 671-678.
17. Y. Nagano, J. Chem. Thermodyn. 2001, 33, 377-388.
18. E. Taskinen, T. Alanko, J. F. Liebman, Struct. Chem. 2006, 17, 323-326.
19. W. V. Steele, R. D. Chirico, Cooperative Agreement No. FC22-83FE60149 (NIPEP-457), IIT Research Institute, NIPEP, Bartlesville, OK 74005. 1990, 1-75.
20. W. V. Steele, R. D. Chirico, S. E. Knipmeyer, A. Nguyen, N. K. Smith, I. R. Tasker, J. Chem. Eng. Data 1996, 41, 1269-1284.
21. R. D. Chirico, D. G. Archer, I. A. Hossenlopp, A. Nguyen, W. V. Steele, B. E. Gammon, J. Chem. Thermodyn. 1990, 22, 665-682.
22. C. Vande Velde, E. Bultinck, K. Tersago, C. Van Alsenoy, F. Blockhuys, Int. J. Quantum Chem. 2007, 107, 670-679.
23. M. A. R. Matos, M. S. Miranda, V. M. F. Morais, J. Phys. Chem. A 2000, 104, 9260-9265.
24. R. Sabbah, Bull. Soc. Chim. Fr. 1991, 128, 350.
25. S. M. Pimenova, S. V. Melkhanova, V. P. Kolesov, P. I. Demyanov, A. N. Fedotov, V. P. Vorobieva, J. Chem. Thermodyn. 2002, 34, 385-390.
26. E. Taskinen, M. Kuusisto, Acta Chem. Scand. 1985, B39, 495-499.
27. E. Taskinen, P. Liukas, Acta Chem. Scand. 1974, B28, 114-120.
28. E. Taskinen, E. Mustonen, Acta Chem. Scand. 1976, B30, 1-4.
29. E. Taskinen, P. Ylivainio, Acta Chem. Scand. 1975, B29, 1-6.
30. E. Taskinen, M. Anttila, Tetrahedron 1977, 33, 2423-2427.
31. E. Taskinen, Tetrahedron 1975, 31, 957-962.
32. E. Taskinen, J. Chem. Thermodyn. 1974, 6, 345-353.