Exploration on stability, aromaticity, and potential energy surface of planar BnC2 (n=3-8)

Computational and Theoretical Chemistry

Volumn 1006, Issue , 2013, Pages 19-30

  Wang, Cheng ^a   Cui, Wenwen ^a   Shao, Jingling ^a,b   Zhu, Xiaolei ^a   Lu, Xiaohua ^a  

^a NANJING TECH UNIVERSITY   (China)

^b YANCHENG INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Aromaticity; BnC2; DFT; Potential energy surface; Stability

Indexed keywords

EID: 84872405802     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.12.001     Document Type: Article

References (69)

1. 10. Are there conventionally bonded low-energy isomers?. Chem. Phys. Lett. 1992, 198:521-525.
2. Ho K.M., Shvartsburg A.A., Pan B.C., Lu Z.Y., Wang C.Z., Wacker J.G., Fye J.L., Jarrold M.F. Structures of medium-sized silicon clusters. Nature 1998, 392:582-585.
3. Yoo S., Zeng X.C., Zhu X.L., Bai J. Possible lowest-energy geometry of silicon cluster Si21 and Si25. J. Am. Chem. Soc. 2003, 125:13318-13319.
4. N (27≤N≤39). J. Am. Chem. Soc. 2004, 126:13845-13849.
5. N (20≤N≤45). J. Phys. Chem. A 2006, 110:908-912.
6. 11. J. Chem. Phys. 2003, 118:3558-3570.
7. 20. J. Chem. Phys. 2004, 120:8985-8995.
8. Asmis K.R., Taylor T.R., Neumark D.M. Chem. Phys. Lett. 1999, 308:347.
9. 3As. J. Chem. Phys. 2001, 115:8858-8867.
10. 2. Chem. Phys. Lett. 2007, 439:288-295.
11. Becker S., Dietze H.J. Cluster ions in the laser mass spectra of boron carbide. Int. J. Mass Spectrom. Ion Processes 1988, 82:287-298.
12. 1+. Bull. Korean Chem. Soc. 2005, 26:63-71.
13. - in neon matrices. J. Phys. Chem. A 1998, 102:9106-9108.
14. Zhang D., Mcilroy D.N., Geng Y., Norton M.G. Growth and characterization of boron carbide nanowires. J. Mater. Sci. Lett. 1999, 18:349-351.
15. Plešek J. Potential applications of the boron cluster compounds. Chem. Rev. 1992, 92:269-278.
16. Alexandrova A.N., Boldyrev A.I., Zhai H.J., Wang L.S. All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry. Coord. Chem. Rev. 2006, 250:2811-2866.
17. Yamamoto Keisuke, Endo Yasuyuki Utility of boron clusters for drug design. Hansch-Fujita hydrophobic parameters π of dicarba-closo-dodecaboranyl groups. Bioorg. Med. Chem. Lett. 2001, 11:2389-2392.
18. Fujii Shinya, Masuno Hiroyuki, Taoda Yoshiyuki, Kano Atsushi, Wongmayura Angsuma, Nakabayashi Makoto, Ito Nobutoshi, Shimizu Masato, Kawachi Emiko, Hirano Tomoya, Endo Yasuyuki, Tanatani Aya, Kagechika Hiroyuki Boron cluster-based development of potent nonsecosteroidal vitamin D receptor ligands: direct observation of hydrophobic interaction between protein surface and carborane. J. Am. Chem. Soc. 2011, 133:20933-20941.
19. 2 in Ar at 10 K. J. Chem. Phys. 1996, 105:3398-3405.
20. 2 in argon at 10 K. J. Chem. Phys. 1999, 110:5702-5709.
21. 2C in argon at 10 K. J. Chem. Phys. 1999, 111:1988-1992.
22. 2. J. Chem. Phys. 1993, 99:12-17.
23. Kimura T., Sugai T., Shinohara H. Production and characterization of boron- and silicon-doped carbon clusters. Chem. Phys. Lett. 1996, 256:269-273.
24. 12C in neon, argon, and krypton matrices at 4 K: comparison with theoretical results. J. Chem. Phys. 1989, 90:690-699.
25. - (n<13): laser generation and ab initio calculations. Chem. Phys. Lett. 1995, 242:355-360.
26. Yamamoto H., Saito T. Fabrication and stability of binary clusters by reactive molecular ion irradiation. Nucl. Instrum. Method Phys. Res. B 2003, 206:42-46.
27. 2C. J. Chem. Phys. 1994, 100:9002-9006.
28. 2B. J. Mol. Struct. (Theochem.) 2010, 944:53-60.
29. Wang T.F., Bowie J.H. Theoretical study of the rearrangement processes of energized CCCB and CCCAl. Phys. Chem. Chem. Phys. 2009, 11:7553-7561.
30. +: rearrangement through cyclic Isomers. J. Phys. Chem. A 2009, 113:12952-12960.
31. 4C clusters: a density functional theoretical study. J. Phys. Chem. A 2007, 111:704-709.
32. 4B. J. Phys. Chem. A 2003, 107:10149-10153.
33. 5B clusters. Rapid Commun. Mass Spectrom. 2008, 22:3599-3607.
34. nC (n=1-7) clusters. J. Mol. Struct. (Theochem.) 2007, 817:119-123.
35. Pei Y., Zeng X.C. Probing the planar tetra-, penta-, and hexacoordinate carbon in carbon-boron mixed clusters. J. Am. Chem. Soc. 2008, 130:2580-2592.
36. +. Angew. Chem. Int. Ed. 2005, 44:1078-1082.
37. Averkiev B.B., Zubarev D.Y., Wang L.M., Huang W., Wang L.S., Boldyrev A.I. Carbon avoids hyper coordination in CB6-, CB62-, and C2B5- planar carbon-boron clusters. J. Am. Chem. Soc. 2008, 130:9248-9250.
38. -: experimental and theoretical evidence against hypercoordinate planar carbon. Angew. Chem. Int. Ed. 2007, 46:4550-4553.
39. 2 (n=1-6). Acta Chim. Sinica 2007, 65:2092-2096.
40. + (n=1-9) Clusters. Acta Phys. Chim. Sin. 2006, 22:726-731.
41. nC clusters. Rapid Commun. Mass Spectrom. 2011, 25:1315-1322.
42. 2. J. Phys. Chem. A 2004, 108:5226-5233.
43. -. Phys. Chem. Chem. Phys. 2011, 13:8805-8810.
44. 4 and its cation. J. Am. Chem. Soc. 2011, 133:13228-13231.
45. 4 (n=2-9) clusters. J. Mol. Struct. (Theochem.) 2008, 855:82-91.
46. 3 (n=1-8). J. Mol. Struct. (Theochem.) 2010, 961:17-28.
47. 3. J. Mol. Model. 2010, 16:939-950.
48. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
49. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
50. Pople J.A., Head-Gordon M., Raghavachari K. Quadratic configuration interaction. A general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
51. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.02. Gaussian Inc., Wallingford, CT, 2009.
52. n, n=5-13) and their anions. J. Phys. Chem. A 2010, 114:994-1007.
53. Mayer I. Charge, bond order and valence in the ab intio SCF theory. Chem. Phys. Lett. 1983, 97:270-274.
54. Lu T., Chen F.W. Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 2012, 33:580-592.
55. T. Lu, Multiwfn, version 2.4. http://www.multiwfn.codeplex.com/.
56. Wang J.L., Wang G.H., Zhao J.J. Structure and electronic properties of Gen (n=2-25) clusters from density-functional theory. Phys. Rev. B 2001, 64:205411-205415.
57. Vasiliev I., öĝüt S., Chelikowsky J.R. Ab initio calculations for the polarizabilities of small semiconductor clusters. Phys. Rev. Lett. 1997, 78:4805-4808.
58. Becke A.D., Edgecombe K.E. A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 1990, 92:5397-5403.
59. Rousseau R., Marx D. Exploring the electronic structure of elemental lithium: from small molecules to nanoclusters, bulk metal, and surfaces. Chem. Eur. J. 2000, 6:2982-2993.
60. Poater J., Duran M., Solà M., Silvi B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chem. Rev. 2005, 105:3911-3947.
61. Matito E., Poater J., Solà M., Duran M., Salvador P. Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. J. Phys. Chem. A 2005, 109:9904-9910.
62. Kar T., Scheiner S. Three-center bond index profiles. J. Mol. Struct. (Theochem.) 1996, 370:45-49.
63. Zubarev D.Y., Boldyrev A.I. Developing paradigms of chemical bonding: adaptive natural density partitioning. Phys. Chem. Chem. Phys. 2008, 10:5207-5217.
64. Schleyer P.v.R., Jiao H.J., Hommes N.J.R.v.E., Malkin V.G., Malkina O.L. An evaluation of the aromaticity of inorganic rings: refined evidence from magnetic properties. J. Am. Chem. Soc. 1997, 119:12669-12670.
65. Merino G., Heine T., Seifert G. The induced magnetic field in cyclic molecules. Chem. Eur. J. 2004, 10:4367-4371.
66. Santos J.C., Andres J., Aizman A., Fuentealba P. An aromaticity scale based on the topological analysis of the electron localization function including σ and π contributions. J. Chem. Theor. Comput. 2005, 1:83-86.
67. Santos J.C., Tiznado W., Contreras R., Fuentealba P. Sigma-pi separation of the electron localization function and aromaticity. J. Chem. Phys. 2004, 120:1670-1673.
68. Islas R., Chamorro E., Robles J., Heine T., Santos J.C., Merino G. Borazine: to be or not to be aromatic. Struct. Chem. 2007, 18:833-839.
69. 6. Chem. Phys. Lett. 2007, 443:439-442.