Abstract
The coordination of pyrylium and thiopyrylium cations with borabenzene was studied by DFT [B3LYP/6-311++G(d,p)] calculations. The structures of charge-transfer molecular complexes formed by the aromatic ions were predicted. The stabilization is due both to electron density transfer and to covalent bonding.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Lee Eun Cheol, Kim Dongwook, Jurecka, P., Tara-keshwar, P., Hobza, P., and Kim Kwang, S., J. Phys. Chem. A, 2007, vol. 111, p. 3446.
Tsuzuki, S., Mikami, M., and Yamada, Sh., J. Am. Chem. Soc., 2007, vol. 129, no. 27, p. 8656.
Hobza, P., Seizle, H.L., and Schlag, E.W., J. Am. Chem. Soc., 1994, vol. 116, no. 8, p. 3500.
Milov, A.A., Starikov, A.G., Gridin, M.K., and Minyaev, R.M., Zh. Obshch. Khim., 2007, vol. 77, no. 8, p. 1294.
Di Bella, S., Chem. Soc. Rev., 2001, vol. 30, no. 6, p. 355.
Foresman, J.B. and Frisch, E., Exploring Chemistry with Electronic Structure Methods, Pittsburgh: Gaussian, 1996, 2nd ed., p. 302.
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, A.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., and Pople, J.A., Gaussian 03. Revision B.03, Pittsburgh PA: Gaussian, 2003.
Reed, A.E., Curtiss, L.A., and Weinhold, F., Chem. Rev., 1988, vol. 88, no. 6, p. 899.
Emsley, J., The Elements, Oxford: Clarendon, 1991. Translated under the title Elementy, Moscow: Mir, 1993, p. 256.
Bader, R.F.W., J. Phys. Chem. (A), 1998, vol. 102, no. 37, p. 7314.
Chen, Zh., Wannere, C.S., Corminboeuf, C., Puchta, R., and Schleyer, P. v. R., Chem. Rev., 2005, vol. 105, no. 10, p. 3842.
Mennucci, B. and Tomasi, J., J. Chem. Phys., 1997, vol. 106, no. 12, p. 5151.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © M.K. Gridin, A.A. Milov, A.G. Starikov, R.M. Minyaev, 2008, published in Zhurnal Obshchei Khimii, 2008, Vol. 78, No. 7, pp. 1118–1124.
Rights and permissions
About this article
Cite this article
Gridin, M.K., Milov, A.A., Starikov, A.G. et al. Steric and electronic structure of complexes of pyrylium and thiopyrylium cations with borabenzene anion. Russ J Gen Chem 78, 1354–1360 (2008). https://doi.org/10.1134/S1070363208070128
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1070363208070128