Structures and aromaticity of Cationic closo-BnHn-3 (CO)3+ (n=5-12)

Journal of Molecular Modeling

Volumn 13, Issue 8, 2007, Pages 927-935

  Qin, Xiao Fang ^a   Wu, Hai Shun ^b   Jiao, Haijun ^a,c  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b SHANXI NORMAL UNIVERSITY   (China)

^c UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

Aromaticity; DFT; Stability; Tricarbonyl closo boranes cation

Indexed keywords

CATION; TRICARBOXYLIC ACID;

AROMATIZATION; ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ORGANIC CHEMISTRY; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

DRUG STABILITY; HYDROCARBONS, AROMATIC; ISOMERISM; KINETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; THERMODYNAMICS;

EID: 34447096215     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0210-y     Document Type: Article

References (33)

1. Hawthorne MF (1993) Angew Chem Int Ed Engl 32:950-984
2. Bregadze VI (1992) Chem Rev 92:209-223
3. Grimes RN (1998) Carboranes, anti-crowns, big wheels, and super-sandwiches. In: Mulzer J, Waldmann H (eds) Organic synthesis highlights III. Wiley-VCH, pp 406-414
4. Dewar MJS, McKee ML (1980) Inorg Chem 19:2662-2672
5. Gimarc BM, Zhao M (1996) Inorg Chem 35:825-834
6. Ott JJ, Gimarc BMJ (1986) Comput Chem 7:673-692
7. Schleyer PvR, Najafian K (1998) Inorg Chem 37:3454-3470
8. Jemmis ED, Ramalingam M, Jayasree EGJ (2001) Comput Chem 22:1542-1551
9. Hoffmann R (1982) Angew Chem Int Ed Engl 21:711-717
10. Zhou M, Wang ZX, Schleyer PvR (2003) ChemPhysChem 4:763-766
11. Papakondylis A, Miliordos E, Mavridis A (2004) J Phys Chem A 108:4335-4340
12. Burg BA, Schlesinger HI (1937) J Am Chem Soc 59:780-787
13. Zhou M, Xu Q, Wang ZX, Schleyer PvR (2002) J Am Chem Soc 124:14854-14855
14. Wu HS, Jiao H, Wang ZX, Schleyer PvR (2003) J Am Chem Soc 125:4428-4429
15. Wu HS, Qin XF, Xu XH, Jiao H, Schleyer PvR (2005) J Am Chem Soc 127:2334-2338
16. Wang ZX, Chen ZF, Jiao H, Schleyer PvR (2005) J Theo Comp Chem 4:669-688
17. Schleyer PvR, Maerker C, Dransfeld A, Jiao Hv, E Hommes NJR (1996) J Am Chem Soc 118:6317-6318
18. Schleyer PvR, Jiao H, Hommes NJR, Malkin VG, Malkina OL (1997) J Am Chem Soc 119:12669-12670
19. Schleyer PvR, Manoharan M, Wang ZX, Kiran B, Jiao H, Puchta R, ve Hommes NJR (2001) Org Lett 3:2465-2468
20. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112:8251-8260
21. Frisch MJ et al (2003) Gaussian, Inc., Pittsburgh PA
22. Williams RE (1976) Adv Inorg Chem Radiochem 18:67-142
23. Wade K (1971) Chem Commun 792-793
24. Ott JJ, Gimarc BM (1986) J Am Chem Soc 108:4303-4308 and references cited therein
25. Jemmis ED (1982) J Am Chem Soc 104:7017-7020
26. Finze M, Berndhardt E, Terheiden A, Berkei M, Wilner H, Christen D, Oberhammer H, Aubke F (2002) J Am Chem Soc 124:15385-15398 and references therein
27. Hehre WJ, Randon L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
28. Szilagyi R, Frenking G (1997) Organometallics 16:4807-4815
29. Strauss SH (1997) Chemtracts Inorg Chem 10:77-103
30. Lupinetti AJ, Frenking G, Strauss SH (1998) Angew Chem 110:2229-2232
31. Lupinetti AJ, Frenking G, Strauss SH (1998) Angew Chem Int Ed Engl 37:2113-2116
32. Goldman AS, Krogh-Jespersen K (1996) J Am Chem Soc 118:12159-12166
33. Ehlers AW, Ruiz-Morales Y, Baerends EJ, Ziegler T (1997) Inorg Chem 36:5031-5036