Pyridine Complexes of Chlorine Atoms

Journal of the American Chemical Society

Volumn 109, Issue 23, 1987, Pages 7204-7206

  Breslow, Ronald ^a   Brandi, Michael ^a   Hunger, Jurgen ^a   Turro, Nicholas ^a   Cassidy, Karen ^a   Krogh Jespersen, Karsten ^b   Westbrook, John D ^b  

^a Columbia University ^*  (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845281270     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00257a059     Document Type: Article

References (10)

1. Breslow, R.; Brandi, M.; Hunger, J.; Adams, A. D. J. Am. Chem. Soc. 1987. 109. 3799–3801.
2. Russell, G. A.; J. Am. Chem. Soc. 1957, 79, 2977–2978. Russell, G. A. J. Am. Chem. Soc. 1958, 80, 4987–4996. Walling, C.; Mayahi, M. F. J. Am. Chem. Soc. 1958. 81. 1485–1489.
3. Skell, P. S.; Baxter, H. N., III; Taylor, C.K. J. Am. Chem. Soc. 1983, 105, 120–121. Skell, P. S.; Baxter, H. N., Ill; Tanko, J. M.; Chebolu, V. J. Am. Chem. Soc. 1986. 108. 6300–6311.
4. Bunce, N. J.; Ingold, K. U.; Landers, J. P.; Lusztyk, J.; Scaiano, J. C. J. Am. Chem. Soc. 1985,107, 5464–5472. Bunce, N. J,; Joy, R. B.; Landers, J. P.; Nakai. J. S. J. Org. Chem. 1987, 52, 1155–1156.
5. Buhler, R. E.; Ebert, M. Nature (London) 1967, 214, 1220–1221. Buhler, R. E. Helv. Chim. Acta 1968, 51, 1558–1571.
6. Kosower, E. M.; Poziomek, E. J. J. Am. Chem. Soc. 1964, 86, 5515–5523. Hermolin, J.; Levin, M.; Kosower, E. M. J. Am. Chem. Soc. 1981. 103. 4808–4813.
7. The ab initio calculations were carried out with the Gaussian 82 (Binkley, J. S.; Frisch M.; Raghavachari, K.; DeFrees, D. J.; Schlegel, H. B.; Whiteside, R. A.; Fluder, E.; Seeger, R.; Pople, J. A. Gaussian 82, Release H.,Carnegie-Mellon University, Pittsburgh, PA, 1984), and Gamess (dupuis,M.; King, H. F. Int. J. Quant. Chem. 1977, 11 613–625, J. Chem. Phys. 1978, 68, 3998–4004) program packages. Basis sets employed for N and Cl, C.,and H were 6-31G*, 3-21G, and STO-3G, respectively. Geometry optimizations at the UHF level included all unique geometrical parameters; at the MP2 level of theory, only the N-Cl distance was varied, while the pyridine fragment remained fixed at the UHF geometry.
8. Clark, T. J. Comput. Chem. 1983, 4, 404–409. Clark, T. J. Comput. Chem. 1982 3, 112–116. Clark, T. J. Comput. Chem. 1981, 2, 261–265. Baird, N. C. J. Chem. Ed. 1977, 54, 291–293.
9. The INDO/S calculations used parameters and included configurational interaction within the ROHF formalism as described in the following: Anderson, W. P.; Edwards, W. D.; Zerner, M. C. Inorg. Chem. 1986, 25, 2728–2732. Bacon, A. D.; Zerner, M. C. Theor. Chim. Acta. 1979, 53, 21. Krogh-Jespersen, K.; Westbrook, J. D.; Potenza, J. A.; Schugar, H. J. J. Am. Chem. Soc., accepted for publication. The chlorine parameters were optimized to fit the spectral properties of chlorobenzene.
10. David, D.; Geuskens, G.; Velhasselt, A.; Jung, P.; Oth, J. F. M. Molec. Phys. 1966,11, 257–263. Tsugi, K.; Yoshida, H.; Hayahi, K. J. Chem. Phys. 1966, 45, 2894–2897. Caplain, S.; Castellano, A.; Catteau, J. P.; Lablache-Combier, A. Tetrahedron 1971, 27, 3541–3553. Zeldes, H.; Livingston, R. J. Magn. Reson. 1977, 26, 103–108.