Abstract
The pentaatomic [CGa3Sn] and [CGa3Sn]− species were studied via density functional theory (DFT). Six planar geometry isomeric structures were gained, and one of them exists tetracoordinate planar carbon atom, respectively. To gain a better understanding about which electronic factors contribute to the stabilization of tetracoordinate planar carbon structures, natural bond orbital (NBO) analysis and the nucleus independent chemical shifts (NICS) were calculated. This analysis suggests that the presence of 18 valence electrons is crucial for planar geometries to be stable and preferred over tetrahedral structures.
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Hoffmann, R., Alder, R.W., and Wilcox, C.F., Jr., J. Am. Chem. Soc., 1970, vol. 92, p. 4992.
Schleyer, P.V.R. and Boldyrev, A.I., Chem. Commun., 1991, p. 1536.
Boldyrev, A.I. and Simons, J., J. Am. Chem. Soc., 1998, vol. 120, p. 7967.
Li, X., Wang, L.S., Boldyrev, A.I., and Simons, J., J. Am. Chem. Soc., 1999, vol. 121, no. 25, p. 6033.
Li, X., Zhang, H.F., Wang, L.S., et al., Angew. Chem. Int. Ed., 2000, vol. 39, no. 20, p. 3630.
Wang, L.S., Boldyrev, A.I., Li, X., and Simons, J., J. Am. Chem. Soc., 2000, vol. 122, no. 32, p. 7681.
He Haipeng and Ding Yihong, Acta Chim. Sin., 2010, vol. 68, no. 1, p. 13.
Pei Y., An, W., Ito, K., et al., J. Am. Chem. Soc., 2008, vol. 130, p. 10394.
Merino, G., Méndez-Rojas, M.A., and Vela, A., J. Am. Chem. Soc., 2003, vol. 125, p. 5026.
Merino, G., Méndez-Rojas, M.A., Beltrán, H.I., et al., J. Am. Chem. Soc., 2004, vol. 126, p. 16160.
Perez, N., Heine, T., Barthel, R., et al., Org. Lett., 2005, vol. 7, p. 1509.
Qiong Luo, Science China, B, 2008, vol. 51, no. 11, p. 1030.
Exner, K. and Schleyer, P.V.R., Science, 2000, vol. 290, no. 5469, p. 1937.
Islas, R., Heine, T., Ito, K., et al., J. Am. Chem. Soc., 2007, vol. 129, no. 47, p. 14767.
Wang, Z.-X. and Schleyer, P.V.R, Science, 2001, vol. 292, p. 2465.
Minyaev, R.M., Gribanova, T.N., Starikov, A.G., and Minkin, V.I., Mendeleev Commun., 2001, vol. 11, p. 213.
Li, S.D., Miao, C.Q., Guo, J., and Ren, G.M., J. Am. Chem. Soc., 2004, vol. 126, p. 16227.
Li, S.D., Guo, J.C., Miao, C.Q., and Ren, G.M., J. Phys. Chem., A, 2005, vol. 109, p. 4133.
Islas, R., Heine, T., Ito, K., et al., J. Am. Chem. Soc., 2007, vol. 129, p. 14767.
Becke, A.D., J. Chem. Phys., 1993, vol. 98, no. 7, p. 5648.
Lee, C., Yang, W., and Parr, R.G., Phys. Rev. B, 1988, vol. 37, no. 2, p. 785.
Perdew, J.P., Chevary, J.A., Vosko, S.H., et al., Phys. Rev. B, 1992, vol. 46, p. 6671.
Glendening, E.D., Reed, A.E., Carpenter, J.E., and Weinhold, F., NBO, Version 3.1, Madison (WI, USA), 1996.
Reed, A.E., Curtiss, L.A., and Weinhold, F., Chem. Rev., 1988, vol. 88, p. 899.
Schleyer, P.V.R., Maerker, C., and Dransfeld, A., J. Am. Chem. Soc., 1996, vol. 118, no. 26, p. 6317.
Chen, Z., Wannere, C.S., and Corminboeuf, C., Chem. Rev., 2005, vol. 10, p. 3842.
Wolinski, K., Hilton, J.F., and Pulay, P., J. Am. Chem. Soc., 1990, vol. 112, no. 23, p. 8251.
Ditchfield, R., Mol. Phys., 1974, vol. 27, p. 789.
Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian 09, Revision A. 02, Wallingford (CT, USA), 2009.
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Tang, M. Theoretical studies on the penta-atomic planar coordinate carbon molecules [CGa3Sn] and [CGa3Sn]− . Russ J Coord Chem 40, 594–597 (2014). https://doi.org/10.1134/S1070328414080107
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DOI: https://doi.org/10.1134/S1070328414080107