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http://dx.doi.org/10.5012/bkcs.2005.26.1.063

Structural and Bonding Trends among the B7C11-,B6C2, and B5C31+  

Park, Sung-Soo (Department of Physics, Atmospheric Sciences, and General Science, Jackson State University)
Publication Information
Bulletin of the Korean Chemical Society / v.26, no.1, 2005 , pp. 63-71 More about this Journal
Abstract
Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G$^*$ density functional theory computations. A large number of B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.
Keywords
Density functional theory; Planar heptacoordinate boron; Nucleus-independent chemical shift;
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1 Aselage, T. L.; Emin, D.; McCready, S. S.; Duncan, R. V. Phys. Rev. Lett. 1998, 81, 2316   DOI   ScienceOn
2 Lazzari, R.; Vast, N.; Besson, J. M.; Baroni, S.; Corso, A. D. Phys. Rev. Lett. 1999, 83, 3230   DOI
3 Scherbaum, F.; Grohmann, A.; Müller, G.; Schmidbaur, H. Angew. Chem., Int. Ed. Engl. 1989, 28, 463   DOI
4 Schleyer, P. v. R.; Najafian, K. Inorg. Chem. 1998, 37, 3454   DOI   ScienceOn
5 Akiba, K.; Yamashita, M.; Yamamoto, Y.; Nagase, S. J. Am. Chem. Soc. 1999, 121, 10644   DOI   ScienceOn
6 Rao, B. K.; Jena, P. Phys. Rev. B 1985, 32, 2058   DOI   ScienceOn
7 Gribanova, T. N.; Minyaev, R. M.; Starikov, A. G.; Minkin, V. I. Dokl. Akad. Nauk. 2002, 382, 785
8 Wang, Z.-X.; Schleyer, P. v. R. Angew. Chem. Int. Ed. 2002, 41, 4082
9 Hoffmann, R. Pure Appl. Chem. 1971, 28, 181   DOI
10 Hanley, L.; Whitten, J. L.; Anderson, S. L. J. Phys. Chem. 1988, 92, 5803   DOI
11 Orden, A. V.; Saykally, R. J. Chem. Rev. 1998, 98, 2313   DOI   ScienceOn
12 Ditchfield, R. Mol. Phys. 1974, 27, 789   DOI   ScienceOn
13 Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1982, 104, 5667   DOI
14 Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497   DOI
15 Park, S. S.; Lee, K. H.; Suh, Y.; Lee, C.; Luthi, H. P. Bull. Korean Chem. Soc. 2002, 23, 241   DOI   ScienceOn
16 Mauri, F.; Vast, N.; Pickard, C. J. Phys. Rev. Lett. 2001, 87, 085506-1   DOI   ScienceOn
17 Olah, G. A.; Rasul, G. J. Am. Chem. Soc. 1996, 118, 8503   DOI   ScienceOn
18 Hira, S.; Ray, A. K. Surf. Sci. 1991, 249, 199   DOI   ScienceOn
19 Hall, H. T.; Compton, L. A. Inorg. Chem. 1965, 4, 1213   DOI
20 Han, S.; Ihm, J.; Louie, S. G.; Cohen, L. Phys. Rev. Lett. 1999, 80, 995
21 Jansson, U.; Carlsson, J. Thin Solid Films 1985, 124, 101   DOI   ScienceOn
22 Sezer, A. O.; Brand, J. I. Mater. Sci. Engin. B 2001, 79, 191   DOI   ScienceOn
23 Becker, S.; Dietze, H.-J. Int. J. Mass Spectrum Ion Proc.1986, 73, 157   ScienceOn
24 Becker, S.; Dietze, H.-J. Int. J. Mass Spectrum Ion Proc. 1988, 82, 287   ScienceOn
25 Wang, C.; Huang, R.; Liu, Z.; Zheng, L. Chem. Phys. Lett. 1995, 242, 355   DOI   ScienceOn
26 Kimura, T.; Sugai, T.; Shinohara, H. Chem. Phys. Lett. 1996, 256, 269   DOI   ScienceOn
27 Becker, S.; Dietze, H.-J. J. Anal. Chem. 1997, 359, 338
28 Verhaegen, G.; Stafford, F. E.; Drowart, J. J. Chem. Phys. 1964, 40, 1622   DOI
29 Rigdway, R. R. Trans. Am. Electrochem. Soc. 1934, 66, 117   DOI
30 Joly, A.; Hebd, C. R. Seances Acad. Sci. 1883, 97, 456
31 Martin, J. M. L.; Taylor, P. R.; Yustein, J. T.; Burkholder, T. R.; Andrew, L. J. Chem. Phys. 1993, 99, 12   DOI   ScienceOn
32 Easley, W. C.; Weltner, W. J. Chem. Phys. 1970, 52 , 1489   DOI
33 Wyss, M.; Grutter, M.; Maier, J. P. J. Phys. Chem. 1998, 102, 9106   DOI   ScienceOn
34 Presilla-Marquez, J. D.; Carrick, P. G.; Larson, C. W. J. Chem. Phys. 1999, 110, 5702
35 Kouba, J. E.; Ohrn, Y. J. Chem. Phys. 1970, 53, 3923   DOI
36 Hirsch, G.; Buenker, R. J. J. Chem. Phys. 1988, 87, 6004   DOI
37 Oliphant, N.; Adamowicz, L. Chem. Phys. Lett. 1990, 168, 126   DOI   ScienceOn
38 Fernando, W. T. M. L.; O'Brien, L. C.; Bernath, P. F. J. Chem Phys. 1990, 93, 8482   DOI
39 Martin, J. M. L.; Taylor, P. R. J. Chem. Phys. 1994, 100, 9002   DOI   ScienceOn
40 Zhan, C. G.; Iwata, S. J. Phys. Chem. 1997, 101, 591   DOI   ScienceOn
41 Ge, F. M.; Huang, X.; Feng, J.; Yang, C.; Sun, C. Chem. J. Chinese Univ. 1997, 18, 1838
42 Gribanova, T. N.; Minyaev, R. M.; Minkin, V. I. Mendeleev Commun. 2001, 169
43 Comeau, M.; Leleyter, M.; Leclercq, J.; Pastoli, G. Am. Inst. Phys. Conf. Proc. 1994, 312, 605
44 Havenith, R. W. A.; Fowler, P. W.; Steiner, E. Chem. Eur. J. 2002, 8, 1068   DOI   ScienceOn
45 Exner, K.; Schleyer, P. v. R. Science 2000, 290, 1937   DOI   ScienceOn
46 Wang, Z.-X.; Schleyer, P. v. R. Science 2001, 292, 2465
47 Ulrich, S.; Ehrhardt, H.; Schwan, J.; Samlenski, R.; Brenn, R. J. Diamond Relat. Mater. 1998, 7, 835   DOI   ScienceOn
48 McColm, I. J. Ceramic Hardness; Plenum: New York, 1990
49 Boustani, I. Chem. Phys. Lett. 1995, 233, 273   DOI   ScienceOn
50 Ricca, A.; Bauschlicher, Jr., C. W. Chem. Phys. Lett. 1996, 208, 233
51 Ricca, A.; Bauschlicher, Jr., C. W. J. Chem. Phys. 1997, 106, 2317   DOI   ScienceOn
52 Sowa-Resat, M. B.; Smolanoff, J.; Lapicki, A.; Anderson, S. L. J. Chem. Phys. 1997, 106, 9551
53 Boustani, I. Phys. Rev. B 1997, 55, 16426
54 Reis, H.; Papadopoulos, M. G.; Boustani, I. Int. J. Quant. Chem. 2000, 78, 131   DOI   ScienceOn
55 Aihara, J. J. Phys. Chem. A 2001, 105, 5486   DOI   ScienceOn
56 Boustani, I. Chem. Phys. Lett. 1995, 240, 135
57 Li, Q. S.; Jin, H. W. J. Phys. Chem. A 2002, 106, 7042   DOI   ScienceOn
58 Abdurahman, A.; Shukla, A.; Seifert, G. Phys. Rev. B 2002, 66, 155423
59 Kato, H.; Yamashita, K.; Morokuma, K. Chem. Phys. Lett. 1992, 190, 361   DOI   ScienceOn
60 vat't Hoff, J. H. Arch. Neerl. Sci. Exactes Nat. 1874, 445
61 Knight, L. B.; Cobranchi, S. T.; Petty, J. T.; Earl, E.; Feller, D.; Davidson, E. R. J. Chem. Phys. 1989, 90, 690   DOI
62 Knight, L. B.; Cabranchi, S.; Earl, E. J. Chem. Phys. 1996, 104, 4927
63 Presilla-Marquez, J. D.; Larson, C. W.; Carrick, P. G.; Rittby, C. M. L. J. Chem. Phys. 1996, 99, 12
64 Choukroun, R.; Cassoux, P. Acc. Chem. Res. 1999, 32, 494   DOI   ScienceOn
65 Wang, L.-S.; Boldyrev, A. I.; Li, X.; Simons, J. J. Am. Chem. Soc. 2000, 122, 7681
66 Wang, Z.-X.; Schleyer, P. v. R. Org. Lett. 2001, 3, 1249
67 Wang, Z.-X.; Schleyer, P. v. R. J. Am. Chem. Soc. 2001, 123, 994
68 Wang, Z.-X.; Schleyer, P. v. R. J. Am. Chem. Soc. 2002, 124, 11979
69 Huang, J.; Luci, J. J.; Lee, T.; Swenson, D. C.; Jensen, J. H.; Messerle, L. J. Am. Chem. Soc. 2003, 125, 1688   DOI   ScienceOn
70 Olah, G. A.; White, A. M.; O'Brien, D. H. Chem. Rev. 1970, 70, 561   DOI
71 Kudo, H. Nature 1992, 355, 432   DOI
72 Olah, G. A.; Rasul, G. Acc. Chem. Res. 1997, 30, 245   DOI   ScienceOn
73 Boldyrev, A. I.; Simons, J. J. Am. Chem. Soc. 1998, 120, 7967   DOI   ScienceOn
74 Siebert, W.; Gunale, A. Chem. Soc. Rev. 1999, 28, 367   DOI   ScienceOn
75 Minkin, V. I.; Minyaev, R. M.; Hoffmann, R. Russ. Chem. Rev. 2002, 71, 869   DOI   ScienceOn
76 Pascoli, G.; Lavendy, H. Eur. Phys. J. D 2002, 19, 339
77 Kato, H.; Tanaka, E. J. Comput. Chem. 1991, 12, 1097   DOI
78 Ray, A. K.; Howard, I. A.; Kanal, K. M. Phys. Rev. B 1992, 45, 14247
79 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I. R.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al- Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.5; Gaussian, Inc.: Pittsburgh, PA, 1998
80 Becke, A. D. J. Chem. Phys. 1993, 98, 5648   DOI   ScienceOn
81 Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785   DOI   ScienceOn
82 Reid, C. J. Int. J. Mass Spectrum Ion Proc.1993, 127, 147   ScienceOn
83 Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. J. Am. Chem. Soc. 1996, 118, 6317   DOI   ScienceOn
84 Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899   DOI
85 Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989; pp 95- 98
86 Collins, J. B.; Dill, J. D.; Jemmis, E. D.; Apeloig, Y.; Schleyer, P. v. R.; Seeger, R.; Pople, J. A. J. Am. Chem. Soc. 1976, 98, 5419   DOI
87 Luef, W.; Keese, R. Adv. Strain Org. Chem. 1993, 3, 229
88 Sorger, K.; Schleyer, P. v. R. J. Mol. Struct. 1995, 338, 317   DOI   ScienceOn
89 Rottger, D.; Erker, G. Angew. Chem., Int. Ed. Engl. 1997, 36, 812   DOI   ScienceOn
90 Radom, L.; Rasmussen, D. R. Pure Appl. Chem. 1998, 70, 1977   DOI   ScienceOn
91 Hoffmann, R.; Alder, R. W.; Wilcox, C. F., Jr. J. Am. Chem. Soc. 1970, 92, 4992   DOI
92 Leonard, C.; Rosmus, P.; Wyss, M.; Maier, J. P. Phys. Chem. Chem. Phys. 1999, 1, 1827   DOI   ScienceOn
93 Label, J. A. Bull. Soc. Chim. Fr. 1874, 22, 337
94 Schleyer, P. v. R.; Würthwein, E.-U.; Kaufmann, E.; Clark, T.; Pople, J. A. J. Am. Chem. Soc. 1983, 105, 5930
95 Gauss, J. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Chichester: 1998; Vol. 1, pp 615