A theoretical study on selectivity for nitration of toluene with nitronium

Acta Chimica Sinica

Volumn 61, Issue 8, 2003, Pages 1169-1174

  Chen, Li Tao ^a,b   Xiao, He Ming ^a   Xiao, Ji Jun ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b ZHEJIANG UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Benzene; DFT; Selectivity of nitration; Toluene

Indexed keywords

EID: 33749360100     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (17)

1. Wheland, G. W. J. Am. Chem. Soc. 1942, 64, 900.
2. Harmond, G. S. J. Am. Chem. Soc. 1955, 77, 334.
3. Perrin, C. L. J. Am. Chem. Soc. 1977, 99, 5516.
4. Attina, M.; Cacace, F.; Yanez, M. J. Am. Chem. Soc. 1987, 109, 592.
5. Kim, E. K.; Lee, K. Y.; Kochi, J. K. J. Am. Chem. Soc. 1992, 114, 1756.
6. Szabo, K. J.; Hornfeldt, A-B.; Gronowitz, S. J. Am. Chem. Soc. 1992, 114, 6827.
7. Balson, D. J.; Strachan, A. N. J. Chem. Soc., Perkin Trans. II 1989, 19.
8. Politzer, P.; Jayasuriya, K.; Sjoberg, P. R.; Laurence, P. J. Am. Chem. Soc. 1985, 107, 1174.
9. Gleghom, J. T.; Torossian, G. J. Chem. Soc., Perkin Trans. II 1987, 1303.
10. Ebenson, L.; Gonzalez-Luque, R.; Lorentzon, J. J. Am. Chem. Soc. 1993, 115, 2898.
11. Xiao, H.-M. In The Molecular Orbital Theory for Nitro Compounds, National Defense Industry Press, Beijing, 1993 (in Chinese).
12. Xiao, H.-M.; Chen, Z.-X. In The Modern Theory for Tetrazol Chemistry, Science Press, Beijing, 2000 (in Chinese).
13. Zhang, J.; Xiao, H.-M.; Gong, X.-D. J. Phys. Org. Chem. 2001, 14, 583.
14. Li, J.-S.; Xiao, H.-M.; Dong, H.-S. Chin. J. Chem. 2000, 18(6), 815.
15. Gong, X.-D.; Xiao, H.-M.; Tian, H. Int. J. Quantum. Chem. 2002, 86, 531.
16. 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.; Buŕant, 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.; Andres, J. L. Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7, Gaussian Inc, Pittsburgh PA, 1998.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37B, 785.