Theoretical Studies of the Gas-Phase Identity Nucleophilic Substitution Reactions of Cyclopentadienyl Halides |
Lee, Ik-Choon
(Department of Chemistry Inha University)
Li, Hong-Guang (Department of Chemistry Inha University) Kim, Chang-Kon (Department of Chemistry Inha University) Lee, Bon-Su (Department of Chemistry Inha University) Kim, Chan-Kyung (Department of Chemistry Inha University) Lee, Hai-Whang (Department of Chemistry Inha University) |
1 | Epiotis, N. D.; Cherry, W. R.; Shaik, S.; Yates, R.; Bernardi, F. Structural Theory of Organic Chemistry; Springer-Verlag: Berlin, 1977; p 158. |
2 | Raghavachari, K.; Whiteside, R. A.; Pople, J. A.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5649. DOI |
3 | McWeeny, R. Coulsonís Valence, 3rd ed.; Oxford Univ. Press:Oxford, 1979; p 163. |
4 | Glukhovtsev, M. N.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1995, 117, 2024. DOI ScienceOn |
5 | Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. J. Comput. Chem. 1998, 19, 628. DOI ScienceOn |
6 | Mitchell, D. J.; Schlegel, H. B.; Shaik, S. S.; Wolfe, S. Can. J. Chem. 1985, 63, 1642. DOI |
7 | Roth, W. Tetrahedron Lett. 1964, 1009. |
8 | Lee, I.; Kim, C. K.; Sohn, C. K.; Li, H. G.; Lee, H. W. J. Phys. Chem. A 2002, 106, 1081. DOI ScienceOn |
9 | Lee, I.; Kim, C. K.; Lee, B.-S. J. Comput. Chem. 1995, 16, 1045. DOI ScienceOn |
10 | Li, H. G.; Kim, C. K.; Lee, B.-S.; Kim, C. K.; Rhee, S. K.; Lee, I.J. Am. Chem. Soc. 2001, 123, 2326. DOI ScienceOn |
11 | Bernardi, F.; Robb, M. A. In Ab Initio Methods in Quantum Chemistry. Part I; Lawley, K. P., Ed.; Wiley: Chichester, 1987; p 155. |
12 | Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. Jr. J. Chem. Phys. 1996, 104, 2598. DOI |
13 | Epiotis, N. D.; Cherry, W. R.; Shaik, S.; Yates, R.; Bernardi, F.Structural Theory of Organic Chemistry; Springer-Verlag: Berlin,1977; p 158. Part IV |
14 | 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. 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.〵ⴰ㌭〰 ㈰〵ⴰ㘭〰 ㈰〵ⴰ㤭〰 ㈰〶ⴰ〭〰 ㈰〶ⴰㄭ㈰ ㈰〶ⴰ㘭㌰ ㈰〶ⴱㄭ㈲ ㈰〷ⴰ〭〰 ㈰〷ⴰ㐭〰 ㈰〷ⴱ〭〰 ㈰〸ⴰ〭〰 ㈰〹ⴰ〭〰 ㈰㘶ⴰ〭〰 〰ⴰ ㈰㘶ⴰ〭〰 〰ⴰ ㈰㘶ⴰ〭〰 줋 돀ᢰ?⨀ ⁊ 렼 ࣬?⨀ ꄋ 돐 ⣬?⨀ ᣔ?⨀ មᘘ䡇⣔?⨀ Ԁ ᘘ᠘䡇䣔?⨀ Ԁ ᎘阙骜䡇棔?⨀ ↘ᚙ骜䡇裔?⨀ ܀ ₘ᚛骜䡇꣔?⨀ ࠀ ᒘᘘ鮜䡇죔?⨀ ऀ ᎘ᘙ鮜䡇?⨀ ኘ阚鮜䡇ࣕ?⨀ ኘ阛鮜䡇⣕?⨀ ఀ 题ᘜ鮜䡇䣕?⨀ ഀ ⊘ᚘ鮜䡇棕?⨀ ↘隘鮜䡇裕?⨀ ༀ ↘ᚙ鮜䡇꣕?⨀ က ↘隙鮜䡇죕?⨀ ᄀ ₘᚚ鮜䡇?⨀ ሀ ₘ隚鮜䡇ࣖ?⨀ ጀ ᾘ᚛鮜䡇⣖?⨀ ᐀ ₘ際鮜䡇䣖?⨀ ᔀ ᾘ᚜鮜䡇棖?⨀ ᜀ ᾘ障鮜䡇裖?⨀ ᤀ ᎘ᘘ鲜䡇꣖?⨀ ᬀ ᎘阘鲜䡇죖?⨀ ᰀ ኘᘙ鲜䡇?⨀ ἀ ᎘阙鲜䡇ࣗ?⨀ ℀ ኘᘚ鲜䡇⣗?⨀ ─ ኘ阚鲜䡇䣗?⨀ ⤀ ᆘᘛ鲜䡇棗?⨀ Ⰰ ᆘᘛ鲜䡇裗?⨀ ⴀ ኘ阛鲜䡇꣗?⨀ ᆘᘜ鲜䡇죗?⨀ 㔀 题ᘜ鲜䡇?⨀ 㘀 ᆘ阜鲜䡇ࣘ?⨀ 㤀 ᆘ阜鲜䡇⣘?⨀ 㨀 ㈰ㄶ鲜䡇䣘?⨀ 㼀 ᾘᚘ鲜䡇棘?⨀ 䀀 ₘ隘鲜䡇裘?⨀ 䘀 ᾘᚙ鲜䡇꣘?⨀ 䴀 鄉 돀 |
15 | Reindl, B.; Schleyer, P. v. R. J. Comput. Chem. 1998, 19, 1402. DOI ScienceOn |
16 | Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899. DOI |
17 | Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. J. Comput. Chem. 1998, 19, 593. DOI ScienceOn |
18 | Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502. DOI ScienceOn |
19 | Sublett, B.; Bowman, N. S. J. Org. Chem. 1961, 26, 2594. DOI |
20 | Lee, J. K.; Kim, C. K.; Lee, I. J. Phys. Chem. A 1997, 101, 2893. DOI ScienceOn |
21 | Glukhovtsev, M. N.; Bach, R. D.; Laiter, S. J. Phys. Chem. 1996, 100, 10952. DOI ScienceOn |
22 | Lee, E. P. F.; Wright, T. G. Phys. Chem. Chem. Phys. 1999, 1, 219. DOI ScienceOn |
23 | Minkin, V. I.; Glukhovtsev, M. N.; Simkin, B. Y. Aromaticity and Antiaromaticity; Wiley: New York, 1994. |
24 | Breslow, R. Acc. Chem. Res. 1973, 6, 395. |
25 | McLean, S.; Findlay, D. M. Can. J. Chem. 1970, 48, 3107. DOI |
26 | Petersson, G. A.; Malik, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A. Jr.; Frisch, M. J. J. Chem. Phys. 1998, 109, 10570. DOI ScienceOn |
27 | Childs, R. F. Tetrahedron 1982, 38, 567. DOI ScienceOn |
28 | Carballeira, L.; Perez-Juste, I. J. Phys. Chem. A 2000, 104, 9362. DOI ScienceOn |
29 | Klumpp, G. W. Reactivity in Organic Chemistry; Wiley: New York, 1982; p 38. |
30 | Kim, C. K.; Li, H. G.; Lee, B.-S.; Kim, C. K.; Lee, H. W.; Lee, I. J. Org. Chem. 2002, 67, 1953. DOI ScienceOn |
31 | Schlegel, H. B. In Ab Initio Methods in Quantum Chemistry.Part I; Lawley, K. P., Ed.; Wiley: Chichester, 1987; p 249. |
32 | Houk, K. N.; Gustafson, S. M.; Black, K. J. Am. Chem. Soc. 1992, 114, 8565. DOI |
33 | Breslow, R.; Canary, J. W. J. Am. Chem. Soc. 1991, 113, 3950. DOI |
34 | Li, H. G.; Kim, C. K.; Lee, B.-S.; Kim, C. K.; Rhee, S. K.; Lee, I. J. Am. Chem. Soc. 2001, 123, 2326. DOI ScienceOn |