An investigation of the prototype germylene addition reaction, GeH2 + C2H4: Time-resolved gas-phase kinetic studies and quantum chemical calculations of the reaction energy surface

Physical Chemistry Chemical Physics

Volumn 4, Issue 20, 2002, Pages 5079-5087

  Becerra, Rosa ^a   Boganov, Sergey E ^b   Egorov, Mikhail P ^b   Faustov, Valery I ^b   Promyslov, Vladimir M ^b   Nefedov, Oleg M ^b   Walsh, Robin ^c  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^c UNIVERSITY OF READING   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

3,4 DIMETHYLGERMACYCLOPENTENE 3; CYCLOPENTENE DERIVATIVE; ETHYLENE; GERMANIUM DERIVATIVE; GERMYLENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; ENERGY; GAS; ISOMERISM; KINETICS; MODEL; PHOTOLYSIS; PRESSURE; TEMPERATURE;

EID: 0036402227     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b206180e     Document Type: Article

References (64)

1. C. Isobe, H. Cho and J. E. Sewell, Surf. Sci., 1993, 295, 117.
2. W. Du, L. A. Keeling and C. M. Greenlief, J. Vac. Sci. Technol. A, 1994, 12, 2281.
3. C. G. Newman, J. Dzarnoski, M. A. Ring and H. E. O'Neal, Int. J. Chem. Kinet., 1980, 12, 661.
4. J. Dzarnoski, H. E. O'Neal and M. A. Ring, J. Am. Chem. Soc., 1981, 103, 5740.
5. R. Becerra, S. E. Boganov, M. P. Egorov, O. M. Nefedov and R. Walsh, Chem. Phys. Lett., 1996, 260, 433.
6. R. Becerra, S. E. Boganov, M. P. Egorov, O. M. Nefedov and R. Walsh, Mendeleev Commun., 1997, 87.
7. R. Becerra, S. E. Boganov, M. P. Egorov, V. I. Faustov, O. M. Nefedov and R. Walsh, J. Am. Chem. Soc., 1998, 120, 12 657.
8. R. Becerra and R. Walsh, Phys. Chem. Chem. Phys., 1999, 1, 5301.
9. R. Becerra, S. E. Boganov, M. P. Egorov, V. I. Faustov, O. M. Nefedov and R. Walsh, Can. J. Chem., 2000, 78, 1428.
10. R. Becerra, S. E. Boganov, M. P. Egorov, V. I. Faustov, O. M. Nefedov and R. Walsh, Phys. Chem. Chem. Phys., 2001, 3, 184.
11. R. Becerra, M. P. Egorov, I. V. Krylova, O. M. Nefedov and R. Walsh, Chem. Phys. Lett., 2002, 351, 47.
12. U. N. Alexander, N. A. Trout, K. D. King and W. D. Lawrance, Chem. Phys. Lett., 1999, 299, 291.
13. U. N. Alexander, K. D. King and W. D. Lawrance, Chem. Phys. Lett., 2000, 319, 529.
14. R. Becerra and R. Walsh, in Research in Chemical Kinetics, ed. R. G. Compton and G. Hancock, Elsevier, Amsterdam, 1995, vol. 3, p. 263.
15. J. M. Jasinski, R. Becerra and R. Walsh, Chem. Rev., 1995, 95, 1203.
16. J. E. Baggott, H. M. Frey, P. D. Lightfoot, R. Walsh and I. M. Watts, J. Chem. Soc., Faraday Trans., 1990, 86, 27.
17. R. Becerra, H. M. Frey, B. P. Mason, R. Walsh and M. S. Gordon, J. Am. Chem. Soc., 1992, 114, 2751.
18. R. Becerra, H. M. Frey, B. P. Mason, R. Walsh and M. S. Gordon, J. Chem. Soc., Faraday Trans., 1995, 91, 2723.
19. R. Becerra, H. M. Frey, B. P. Mason and R. Walsh, J. Organometal. Chem., 1996, 521, 343.
20. R. Becerra, S. E. Boganov and R. Walsh, J. Chem. Soc., Faraday Trans., 1998, 94, 3569.
21. R. Becerra and R. Walsh, J. Organometal. Chem., 2001, 636, 50.
22. (a) R. Becerra, S. E. Boganov, M. P. Egorov, O. M. Nefedov and R. Walsh, paper presented at the 6th International Conference on the Chemistry of Carbenes and Related Intermediates, St. Petersburg, Russia, May 28-30, 1998;
23. (b) R. Becerra, S. E. Boganov, M. P. Egorov, O. M. Nefedov and R. Walsh, paper presented at the 15th International symposium on Gas Kinetics, Bilbao, Spain, September 6-10, 1998.
24. S. Sakai, Int. J. Quantum Chem., 1998, 70, 291.
25. M.-D. Su and S.-Y. Chu, J. Am. Chem. Soc., 1999, 121, 11 478.
26. F. Anwari and M. S. Gordon, Isr. J. Chem., 1983, 23, 12.
27. P. N. Skancke, D. A. Hrovat and W. T. Borden, J. Am. Chem. Soc., 1997, 119, 8012.
28. A. Campargue and R. Escribano, Chem. Phys. Lett., 1999, 315, 317.
29. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
30. W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; and references cited therein.
31. L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys., 1991, 94, 7221.
32. L. A. Curtiss, K. Raghavachari and J. A. Pople, J. Chem. Phys., 1995, 103, 8.
33. A. P. Scott and L. Radom, J. Phys. Chem., 1996, 100, 16 502.
34. 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, 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, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challa-combe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian 98 (Revision A7.), Gaussian, Inc., Pittsburgh, Pa.
35. N. Al-Rubaiey, Frey H. M., B. P. Mason, C. MacMahon and R. Walsh, Chem. Phys. Lett., 1993, 204, 301
36. R. Becerra, H. M. Frey, B. P. Mason and R. Walsh, J. Chem. Soc., Chem. Commun., 1993, 1050.
37. R. Becerra and R. Walsh, Int. J. Chem. Kinet., 1994, 26, 45.
38. N. Al-Rubaiey and R. Walsh, J. Phys. Chem., 1994, 98, 5303.
39. N. Al-Rubaiey, I. W. Carpenter, R. Walsh, R. Becerra and M. S. Gordon, J. Phys. Chem. A, 1998, 102, 8564.
40. K. A. Holbrook, M. J. Pilling and S. H. Robertson, Unimolecular Reactions, Wiley, Chichester, 2nd edn., 1996.
41. S. W. Benson, Thermochemical Kinetics, Wiley, New York, 2nd edn., 1976.
42. H. Hippler and J. Troe, in Advances in Gas Phase Photochemistry and Kinetics, ed. M. N. R. Ashfold and J. E. Baggott, Royal Society of Chemistry, London, 1989, vol. 2, ch. 5, p. 209.
43. R. Becerra, S. E. Boganov, M. P. Egorov, O. M. Nefedov and R. Walsh, Chem. Phys. Lett., 1996, 250, 111.
44. J. A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys., 1987, 87, 5968.
45. W. Ando, H. Ohgaki and Y. Kabe, Angew. Chem. Int. Ed. Engl., 1994, 33, 659.
46. G. S. Hammond, J. Am. Chem. Soc., 1955, 77, 334.
47. M.-D. Su and S.-Y. Chu, J. Am. Chem. Soc., 1999, 121, 4229.
48. J. W. Davies and M. J. Pilling, in Advances in Gas Phase Photochemistry and Kinetics, ed. M. N. R. Ashfold and J. E. Baggott, Royal Society of Chemistry, London, 1989, vol. 2, ch. 3, p. 105.
49. J. E. Baggott, M. A. Blitz, H. M. Frey, P. D. Lightfoot and R. Walsh, J. Chem. Soc., Faraday Trans. 2, 1988, 84, 515.
50. N. Al-Rubaiey, R. Becerra and R. Walsh, Phys. Chem. Chem. Phys., 2002, accepted.
51. V. N. Khabashesku, K. N. Kudin, J. Tamas, S. E. Boganov, J. L. Margrave and O. M. Nefedov, J. Am. Chem. Soc., 1998, 120, 5005.
52. V. N. Khabashesku, S. E. Boganov, K. N. Kudin, J. L. Margrave, J. Michl and O. M. Nefedov, Russ. Chem. Bull., 1999, 48, 2003.
53. W. Ando, H. Ohgaki and Y. Kabe, Angew. Chem. Int. Edn. Engl., 1994, 33, 659.
54. H. Ohgaki, Y. Kabe and W. Ando, Organometallics, 1995, 14, 2139.
55. R. Walsh, unpublished work.
56. D. A. Horner, R. S. Grev and H. F. Schaefer III, J. Am. Chem. Soc., 1992, 114, 2093.
57. J. A. Boatz and M. S. Gordon, J. Phys. Chem., 1989, 93, 3025.
58. A. M. Doncaster and R. Walsh, J. Phys. Chem., 1979, 83, 578.
59. J. Berkowitz, G. B. Ellison and D. J. Gutman, J. Phys. Chem., 1994, 98, 2744.
60. L. H. Long and C. I. Pulford, J. Chem. Soc., Faraday Trans., 1986, 82, 567.
61. J. A. Martinho-Simôes, J. F. Liebman and S. W. Slayden, in The Chemistry of Organic Germanium, Tin and Lead Compounds, ed. S. Patai, Wiley, Chichester, 1995, ch. 4, p. 245.
62. R. Becerra and R. Walsh, in The Chemistry of Organic Silicon Compounds, ed. Z. Rappoport and Y. Apeloig, Wiley, Chichester, 1998, vol. 2, ch. 4, p. 153.
63. V. I. Faustov, calculations in progress.
64. 40.