Circular Cationic Compounds B3Rgn+ of Triangular Ion B3+ Trapping Rare Gases

doi:10.1007/s40242-017-7054-5

Abstract

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.

Key words: B₃Rg_n⁺, Aromaticity, B3LYP, MP2, def2-QZVPPD

ZHANG Ruiwen, LI Anyong, LI Zhuozhe. Circular Cationic Compounds B₃Rg_n⁺ of Triangular Ion B₃⁺ Trapping Rare Gases[J]. Chemical Research in Chinese Universities, 2017, 33(6): 958-964.

References

[1] Pauling L., J. Am. Chem. Soc., 1933, 55(5), 1895
[2] Bartlett N., Xenon Hexafluoroplatinate(V) Xe⁺[PtF₆]^-, Proceedings of the Chemical Society of London, London, 1962, 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. Ed., 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., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmaylov 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., Staroverov 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, Gaussian Inc., Wallingford CT, 2013
[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, Claerndon Press, Oxford, 1990
[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 Eikema 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

Circular Cationic Compounds B₃Rg_n⁺ of Triangular Ion B₃⁺ Trapping Rare Gases

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 14

Recommended Articles

Metrics

Comments

[1]	El Houssine MABROUK, Nadia ARROUSSE, Adil KORCHI, Mohammed LACHGAR, Ahmad OUBAIR, Abdelrhani ELACHQAR, Mohamed JABHA, Mohammed LACHKAR, Fadoua El HAJJAJI, Zakia RAIS, Mustapha TALEB. Intelligence Way from Eco-friendly Synthesis Strategy of New Heterocyclic Pyrazolic Carboxylic α-Amino Esters [J]. Chemical Research in Chinese Universities, 2020, 36(6): 1183-1189.
[2]	Tien V. PHAM. Theoretical Investigation on Mechanism, Thermochemistry, and Kinetics of the Gas-phase Reaction of 2-Propargyl Radical with Formaldehyde [J]. Chemical Research in Chinese Universities, 2019, 35(5): 884-891.
[3]	LIU Nannan, WANG Jian. Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C₁₀H₁₀M)^2-(M=Ni, Pd, Pt) [J]. Chemical Research in Chinese Universities, 2018, 34(3): 470-474.
[4]	FAN Linlin, YANG Xin, TIAN Zhiyue, ZHAO Xuekun, LI Ruixiang, XUE Ying. Theoretical Calculations of the pK_a Values of 1-Aryl-4-propylpiperazine Drugs in Aqueous Solution [J]. Chemical Research in Chinese Universities, 2014, 30(3): 455-460.
[5]	QIN Penghua, LÜ Wencai, QIN Wei, ZHANG Wei, XIE Hui. Theoretical Studies on Complexes of Calcium Ion with Amino Acids [J]. Chemical Research in Chinese Universities, 2014, 30(1): 125-129.
[6]	WEI Wei, BAI Fu-quan, XIA Bao-hui, CHEN Hai-bo, ZHANG Hong-xing. Theoretical Analysis on Magnetic Properties of Conjugated Organic Molecules Containing Borepin [J]. Chemical Research in Chinese Universities, 2013, 29(5): 962-968.
[7]	LI Lan*, LIN Xiao-yan and LI Zong-he. Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom [J]. Chemical Research in Chinese Universities, 2011, 27(6): 1006-1009.
[8]	HUA Yan,REN Jie, CHEN Chang-xiang,ZHU Hua-jie. Determinations of the Configuration of C-20 in Derivatives of Adynerin Using DFT/HF Methods [J]. Chemical Research in Chinese Universities, 2007, 23(5): 592-597.
[9]	WANG Li-min, ZHANG Jing-ping, WANG Rong-shun. Theoretical Design of High-spin Organic Molecules with Heterocycles as Ferromagnetic Coupling Units [J]. Chemical Research in Chinese Universities, 2003, 19(4): 508-511.
[10]	PEI Ke-Mei, LI Yi-Min, LI Hai-Yang. Density Function Theory Studies on Reaction of HCS with OH [J]. Chemical Research in Chinese Universities, 2003, 19(3): 362-365.
[11]	CAO Zhao-hua, BU Yu-xiang. The Weak Interaction on CO₂…CO van der Waals Complex:A Theoretical Study [J]. Chemical Research in Chinese Universities, 2003, 19(1): 94-99.
[12]	WANG Hui, YANG Hai-feng, RAN Xin-quan, WEN Zheng-yi, SHI Qi-zhen. DFT Thermodynamic Research of the Pyrolysis Mechanism of the Carbon Matrix Precursor Toluene for Carbon Material [J]. Chemical Research in Chinese Universities, 2001, 17(2): 219-225.
[13]	Li-Zhi-ru, TAO Fu-ming, PAN Yuh-kang, FENG Ji-kang, WU Di, HUANG Xu-ri, SUN Ghia-Chung . New Application of bond Function Basis Sets──ab initio Calculations of Nonlinear OpticalProperties of CH_4-nF_n(n=1,2,3) [J]. Chemical Research in Chinese Universities, 1997, 13(3): 235-239.
[14]	Huan Zhenwei, Pan Yinming, Qu Xiaosu, Gao Zhenheng . Studies on the Aromatic Dihalocarbonyl Ylides and Their Deoxygenation [J]. Chemical Research in Chinese Universities, 1989, 5(1): 41-49.