Abstract
Calculations of the isotropic indirect nuclear spin–spin coupling constants nJ(77Se,77Se) (n = 1,2,3) have been carried out at the B3LYP/6-311+G(d,p) level of theory. The compounds considered were non-cyclic and cyclic diselanes 1, boryl-substituted diselanes 2, dichlorodiselane 4, selenium Se8, Se6, Se5 and various mixed selenium sulfides 3, and the bis(ethylene)tetraselenafulvalene (TSeF) 5. In comparison with experiment, both magnitude and sign, if available, were reproduced. The Coupled Perturbed DFT method gave the total coupling constant and the contributions arising from the Fermi contact term (FC), the spin-dipole (SD) and the spin.orbital terms (PSO and DSO). FC contributions play a minor role in most cases when compared with the non-contact terms.SD and PSO.
Similar content being viewed by others
References
Klapötke, T., Broschag, M. Compilation of Reported 77Se NMR Chemical Shifts, Wiley: Chichester, 1996.
Duddeck, H. Progr. NMR Spectrosc. 1995, 27, 1–323.
Bühl, M., Gauss, J., Stanton, J. F. Chem. Phys. Lett. 1995, 241, 248.
Nakanishi, W., Gayashi, S. Chem. Lett. 1998, 523.
Bayse, G. A. Inorg. Chem. 2004, 43, 1208.
Ramsey, N. F. Phys. Rev. 1953, 91, 303.
Sychrovsky, V., Gräfenstein, J., Cremer D. J. Chem. Phys. 2000, 113, 3530.
Helgaker, T., Jaszunski, M., Ruud, K. Chem. Rev. 1999, 99, 293.
Peralta, J. E., Scuseria, G. E., Cheeseman, J. R., Frisch, M. J. Chem. Phys. Lett. 2003, 375, 452.
Krivdin, L. B., Sauer, S. P. A., Peralta, J. E., Contreras, R. H. Magn. Reson. Chem. 2002, 40, 187.
Wrackmeyer, B. Z. Naturforsch. Teil B 2003, 58, 1041.
Wrackmeyer, B. Z. Naturforsch.Teil B 2004, 59, 286.
Krivdin, B. L. Magn. Reson. Chem. 2004, 42, 500.
McFarlane, W. J. Chem. Soc. A 1969, 670.
Anderson, J. A., Odom, J. D., Zozulin, A. J. Organometallics 1984, 3, 1458.
Pekonen, P., Hiltunen, Y., Laitinen, R. S., Pakkanen, T. A. Inorg. Chem. 1990, 29, 2770.
Pekonen, P., Hiltunen, Y., Laitinen, R. S., Pakkanen, T. A. Inorg. Chem. 1991, 30, 3679.
Johannsen, I., Eggert, H. J. Am. Chem. Soc. 1984, 106, 1240.
D’Antonio, P., George, C., Lowrey, A. H., Karle, J. J. Chem. Ohys. 1971, 55, 1071.
Woodard, C. M., Brown, D. S., Lee, J. D., Massey, A. G. J. Organomet. Chem. 1976, 121, 333.
Thaler, G., Fimml, W., Wurst, K., Sladky, F. Inorg. Chim. Acta 2003, 349, 45.
Steudel, R., Papavassiliou, M., Krampe, W. Polyhedron 1988, 7, 581.
Steudel, R., Papavassiliou, M., Jensen, D., Seppelt, K. Z. Naturforsch. Teil B 1988, 43, 245.
Kato, R., Kobayashi, H., Kobayashi, A., Sasaki, Y. Chem. Lett. 1985, 1231.
Imakubo, T., Okano, Y., Sawa, H., Kato, R. J. Chem. Commun. 1995, 2493.
Gil, V. M. S., von Philipsborn, W. Magn. Reson. Chem. 1989, 27, 409.
Gräfenstein, J., Cremer, D. Chem. Phys. Lett. 2004, 383, 332.
Cremer, D., Kraka, E., Wu, A., Lüttke, W. Chem. Phys. Chem. 2004, 5, 349.
Peralta, J. E., Barone, V., De Azua, M. C. R., Contreras R. H. Mol. Phys. 2001, 99, 655.
Barone, V., Peralta, J. E., Contreras, R. H., Snyder, J. P. J. Phys. Chem. A 2002, 106, 5607.
Pan, P. C., Han, J. G., Yang, J., Yang, S. Phys. Rev. B 2000, 62, 17026.
Jokisaari, J., Autschbach, J. Phys. Chem. Chem. Phys. 2003, 5, 4551.
Gaussian Inc, Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, J. A., Jr., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, O. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., 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., Gonzalez, C., Pople, J. A. Gaussian Inc., 2003, Revision B. 02, Pittsburgh, PA.
Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
C., Lee, C., Yang, W., Parr, R. G. Phys. Rev. B 1988, 41, 785.
Stevens, P. J., Devlin, F. J., Chablowski, C. F., Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
McLean, D., Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. J. Chem. Phys. 1980, 72, 650.
Wolinski, K., Hinton, J. F., Pulay, P. J. J. Am. Chem. Soc. 1990, 112, 8251.
Helgaker, T., Watson, M., Handy, N. C. J. Chem. Phys. 2000, 113, 9402.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Wrackmeyer, B. Indirect Nuclear 77Se–77Se Spin–Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations. Struct Chem 16, 67–71 (2005). https://doi.org/10.1007/s11224-005-1087-y
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/s11224-005-1087-y