Reinvestigation into the ring-opening process of monochloroethylene oxide by quantum chemical calculations

International Journal of Quantum Chemistry

Volumn 106, Issue 4, 2006, Pages 952-959

  Shinoda, Hiroyuki ^a   Mori, Yoshihiro ^a   Mizuguchi, Mineyuki ^a  

^a UNIVERSITY OF TOYAMA   (Japan)

Author keywords

DFT method; IRC calculation; LMO; Monochloroethylene oxide; Ring opening of oxide

Indexed keywords

ACTIVATION ENERGY; COMPUTATION THEORY; ETHYLENE; QUANTUM THEORY;

DFT METHOD; IRC CALCULATION; LMO; MONOCHLOROETHYLENE OXIDE; RING-OPENING OF OXIDE;

RING OPENING POLYMERIZATION;

EID: 33644965813     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20843     Document Type: Article

References (19)

1. Drevon, C.; Kuroki, T. Mutat Res 1979, 67, 173.
2. Van Duuren, B. L.; Goldschmidt, B. M.; Loewengart, G.; Smith, A. C.; Melchlonne, S.; Seidman, I.; Roth, D. J Natl Cancer Inst 1979, 63, 1433.
3. Lag, M.; Omichinski, J. G.; Dybing, E.; Nelson, S. D.; Soderlund, E. J. Chem-Biol Interact 1994, 93, 73.
4. Neudecker T.; Henschler, D. Mutat Res 1986, 170, 1.
5. Shinoda, H.; Sayama, M.; Mori, Y.; Kawano, K. Int Electronic J Mol Des 2003, 2, 783.
6. Flowers, M. C. J Chem Soc Faraday Trans 1977, 73, 1927.
7. Lifshitz, A.; Tamburu, C. J Phys Chem 1994, 98, 1161.
8. Long, F. A.; Pritchard, J. G.; Stafford, F. E. J Am Chem Soc 1957, 79, 2362.
9. Dubnikova, F.; Lifshitz, A. J Phys Chem A 2000, 104, 4489.
10. Coxon, J. M.; Maclagan, R. G. A. R.; Rauk, A.; Thorpe, A. J.; Whalen, D. J Am Chem Soc 1997, 119, 4712.
11. Bowen, R. D.; Williams, D. H.; Hvistendahl G. J Am Chem Soc 1977, 99, 7509.
12. Ford, G. P.; Smith, C. T. J Am Chem Soc 1987, 109, 1325.
13. Nobes, R. H.; Rodwell, W. R.; Bouma, W. J.; Radom, L. J Am Chem Soc 1981, 103, 1913.
14. Shinoda, H.; Sayama, M.; Mori, Y.; Mizuguchi, M. Int Electronic J Mol Des 2005 (in press).
15. Van Duuren, B. L. Ann NY Acad Sci 1975, 246, 258.
16. Laurence, P. R.; Politzer, P. Int J Quantum Chem 1984, 25, 493.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, 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. A.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; 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.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.9; Gaussian: Pittsburgh, PA, 1998.
18. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
19. Politzer, P.; Murray, J. S. Mol Toxicol 1987, 1, 1.