Circular cationic compounds B₃Rg _n ⁺ of triangular ion B₃ ⁺ trapping rare gases

Abstract

The circular cationic compounds B₃Rg _n ⁺(n=1—3, Rg=He—Rn) formed by the electron-deficient aromatic ion B₃ ⁺ trapping rare gases were studied theoretically. The formed B—Rg bond has large bonding energy in the range of 60—209 kJ/mol, its length is close to the sum of covalent radii of B and Rg, for Ar—Rn. The analyses based on the natural bond orbitals and electron density topology show that the B—Rg bonds for Ar—Rn have strong covalent character. The geometric structures, binding energy, bond nature and thermodynamic stability of the boron-rare gas compounds show that these species for Ar—Rn may be experimentally available. Several different theoretical studies have demonstrated that these triangular cations are aromatic.

Keywords

B₃Rg _n ⁺ / Aromaticity / B3LYP / MP2 / def2-QZVPPD

References

[1] Pauling L. J. Am. Chem. Soc., 1933, 55(5): 1895.

[2] Bartlett N. Xenon Hexafluoroplatinate(V) Xe ⁺ [PtF ₆ ] ^–, 1962, London: Proceedings of the Chemical Society of London, 218.

[3] Thompson C. A., Andrews L. J. Am. Chem. Soc., 1994, 116(1): 423.

[4] Khriachtchev L., Pettersson M., Runeberg N., Lundell J., Räsänen M. Nature, 2000, 406(6798): 874.

[5] Li J., Bursten B. E., Liang B., Andrews L. Science, 2002, 295(5563): 2242.

[6] Jayasekharan T., Ghanty T. K. J. Chem. Phys., 2006, 125(23): 234106.

[7] Khriachtchev L., Isokoski K., Cohen A., Räsänen M., Gerber R. B. J. Am. Chem. Soc., 2008, 130(19): 6114.

[8] Li Z. Z., Li A.Y., Ji L. F. J. Phys. Chem. A, 2015, 119(30): 8400.

[9] Khriachtchev L., Tanskanen H., Lundell J., Pettersson M., Kiljunen H., Räsänen M. J. Am. Chem. Soc., 2003, 125(16): 4696.

[10] Khriachtchev L., Tanskanen H., Cohen A., Gerber R. B., Lundell J., Pettersson M., Kiljunen H., Räsänen M. J. Am. Chem. Soc., 2003, 125(23): 6876.

[11] Li T. H., Mou C. H., Chen H. R., Hu W. P. J. Am. Chem. Soc., 2005, 127(25): 9241.

[12] Antoniotti P., Borocci S., Bronzolino N., Cecchi P., Grandinetti F. J. Phys. Chem. A, 2007, 111(40): 10144.

[13] Pauzat F., Ellinger Y. Planet. Space. Sci., 2005, 53(13): 1389.

[14] Pauzat F., Ellinger Y. J. Chem. Phys., 2007, 127(1): 014308.

[15] Pauzat F., Ellinger Y., Pilmé J., Mousis O. J. Chem. Phys., 2009, 130(17): 174313.

[16] Chakraborty A., Giri S., Chattaraj P. K. New J. Chem., 2010, 34(9): 1936.

[17] Kupfer T., Braunschweig H., Radacki K. Angew. Chem. Int. Edit., 2015, 54(50): 15084.

[18] Hernandez R., Simons J. J. Chem. Phys., 1991, 94(4): 2961.

[19] Becke A. D. J. Chem. Phys., 1993, 98(2): 1372.

[20] Lee C., Yang W., Parr R. G. Phys. Rev. B, 1988, 37(2): 785.

[21] Frisch M. J., Head-Gordon M., Pople J. A. Chem. Phy. Lett., 1990, 166(3): 275.

[22] Rappoport D., Furche F. J. Chem. Phys., 2010, 133(13): 134105.

[23] Peterson K. A., Figgen D., Goll E., Stoll H., Dolg M. J. Chem. Phys., 2003, 119(21): 11113.

[24] Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Peters-son G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmay-lov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J. A., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staro-verov V. N., Keith T., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannenberg J. J., Dapprich S., Daniels A. D., Farkas O., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J. Gaussian 09, 2013, Wallingford CT: Gaussian Inc..

[25] Reed A. E., Weinhold F., Curtiss L. A., Pochatko D. J. J. Chem. Phys., 1986, 84(10): 5687.

[26] Reed A. E., Curtiss L. A., Weinhold F. Chem. Rev., 1988, 88(6): 899.

[27] Bader R. F. W. Atoms in Molecules: A Quantum Theory, 1990, Oxford: Claerndon Press.

[28] Lu T., Chen F. W. J. Comput. Chem., 2012, 33(5): 580.

[29] Zubarev D. Y., Boldyrev A. I. Phys. Chem. Chem. Phys., 2008, 10(34): 5207.

[30] von Ragué Schleyer P., Maerker C., Dransfeld A., Jiao H., van Eike-ma Hommes N. J. R. J. Am. Chem. Soc., 1996, 118(26): 6317.

[31] Ponec R., Mayer I. J. Phys. Chem. A, 1997, 101(9): 1738.

[32] Noorizadeh S., Shakerzadeh E. Phys. Chem. Chem. Phys., 2010, 12(18): 4742.

[33] Cordero B., Gómez V., Platero-Prats A. E., Revés M., Echeverría J., Cremades E., Barragán F., Alvarez S. Dalton Trans., 2008, 21: 2832.

[34] Grandinetti F. Nat. Chem., 2013, 5(5): 438.