Experimental and theoretical spin-spin coupling constants for [15N] formamide

Molecular Physics

Volumn 100, Issue 17, 2002, Pages 2807-2814

  Hansen, M J ^a   Wendt, M A ^a   Weinhold, F ^a   Farrar, T C ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; MONOMERS; NUCLEAR MAGNETIC RESONANCE; PERTURBATION TECHNIQUES;

SPIN-SPIN COUPLING CONSTANTS;

MOLECULAR PHYSICS;

EID: 0037057203     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970210142602     Document Type: Article

References (33)

1. Dingley, A.J., and Grzesiek, S., 1998, J. Amer. chem. Soc., 120, 8293.
2. Pervushin, K., Ono, A. Fernández, C., Szyperski, T., Kainosho, M., and Wüthirich, K., 1998, Proc. Natl Acad. Sci. USA, 95, 14147.
3. Dingley, A.J., Masse, J.E., Peterson, R.D., Barfield, M., Feignon, J., and Grzesiek, S., 1999, J. Amer. chem. Soc., 121, 6019.
4. Cordier, F., and Grzesiek, S., 1999, J. Amer. chem. Soc., 121, 1601.
5. Cornilescu, G., Hu, J.-S., and Bax, A., 1999, J. Amer. chem. Soc., 121, 2949.
6. Shenderovich, I.G., Smirnov, S.N., Denisov, G.S., Gindin, V.A., Golubev, N.S., Dunger, A., Reibke, R., Kirkepar, S., Malkina, O.L., and Limbach, H.-H., 1998, Ber. Bunsenges. phys. Chem., 102, 422.
7. Golubev, N.S., Shenderovich, I.G., Smirnov, S.N., Denisov, G.S., and Limbach, H.-H., 1999, Chem. Eur. J., 5, 492.
8. Malkin, V.G., Malkina, O.L., and Salahub, D.R., 1994, Chem. Phys. Lett., 221, 91.
9. Onak, T., Jaballas, J., and Barfield, M., 1999, J. Amer. chem. soc., 121, 2850.
10. Malkina, O.L., Salahub, D.R., and Malkin, V.G., 1996, J. chem. Phys., 105, 8793.
11. Helgaker, T., Watson, M., and Handy, N.C., 2000, J. chem. Phys., 113, 9402.
12. Sychrovský, V., Gräfensten, J., and Cremer, D., 2000, J. chem. Phys., 113, 3530.
13. Helgaker, T., Jaszuński, M., and Ruud, K., 1999, Chem. Rev., 99, 293.
14. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheesman, J.R., Zakrzewski, V.G., Montgomery Jr., J.A., 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., Gonzalez, C., Head-Gordon, M., Replogle, E.S., and Pople, J.A., 1998, Gaussian 98, Revision A.9 (Pittsburgh, PA: Gaussian, Inc.).
15. Pecul, M., Leszcynski, J., and Sadlej, J., 2000, J. phys. Chem. A, 104, 8105.
16. Bagno, A., 2000, Chem. Eur. J., 6, 2925.
17. Geersten, J., Oddershede, J., and Scuseria, G.E., 1987, J. chem. Phys., 87, 2138.
18. Vaara, J., Kaski, J., Jokisaari, J., and Diehl, P., 1997, J. phys. Chem. A, 101, 5069.
19. Taha, A.N., Neugebauer Crawford, S.M., and True, N.S., 1998, J. Amer. chem. Soc., 120, 1934.
20. Becke, A.D., 1993, J. chem. Phys., 98, 5648.
21. Helgaker, T., Jaszuński, M., Ruud, K., and Górska, A., 1998, Theoret. Chem. Accounts, 99, 175.
22. Pople, J.A., McIver, J.W., and Ostlund, N.S., 1968, J. chem. Phys., 49, 2960.
23. Pople, J.A., McIver, J.W., and Ostlund, N.S., 1968, J. chem. Phys., 49, 2965.
24. Karplus, M., 1959, J. chem. Phys., 30, 1959.
25. Karplus, M., 1963, J. Amer. chem. Soc., 85, 2870.
26. Lee, C.T., Yang, W.T., and Parr, R.G., 1988, Phys. Rev. B, 37, 785.
27. Becke, A.D., 1996, J. chem. Phys., 104, 1040.
28. Adamo, C., and Barone, V., 1997, Chem. Phys. Lett., 274, 242.
29. Adamo, C., and Barone, V., 1998, J. chem. Phys., 108, 664.
30. Wendt, M.A., Meiler, J., Weinhold, F., and Farrar, T.C., 1998, Molec. Phys., 93, 145.
31. Hansen, M.J., Wendt, M.A., and Farrar, T.C., 2000, J. phys. Chem. A, 104, 5328.
32. Chuck, R.J., Gillies, D.G., and Randall, E.W., 1969, Molec. Phys., 16, 121.
33. Hehre, W.J., Radom, L., Schleyer, P.v.R., and Pople, J.A., 1986, Ab Initio Molecular Orbital Theory (New York: Wiley) chap. 4.