The MM3 force field for 12-vertex boranes and carboranes

Journal of Organometallic Chemistry

Volumn 536-537, Issue , 1997, Pages 481-488

  Timofeeva, Tatjana V ^a   Suponitsky, Kyrill Yu ^a   Yanovsky, Alexander I ^a   Allinger, Norman L ^b  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

12 vertex boranes; 12 vertex carboranes; Ab initio; Boron; Molecular mechanics

Indexed keywords

EID: 0031591295     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-328X(96)06819-2     Document Type: Article

References (31)

1. [1] D.J. Brecknell, D.J. Raber and D.M. Ferguson, J. Mol. Struct., 124 (1985) 343.
2. [2] B.P. Hay, Inorg. Chem., 30 (1991) 2876.
3. [3] Y.L. Slovokhotov, T.V. Timofeeva and Yu.T. Struchkov, Z. Strukt. Khim., 28 (1987) 463 (Engl. trans.).
4. [4] T.V. Timofeeva, Y.L. Slovokhotov and Yu.T. Struchkov, Dokl. Akad. Nauk SSSR, Ser. Khim., 294 (1987) 1173.
5. [5] T.N. Doman, C.R. Landis and B. Bosnich, J. Am, Chem. Soc., 114 (1992) 7264.
6. [6] T.K. Hollis, J.K. Burdett and B. Bosnich, Organometallics, 12 (1993) 3385.
7. [7] J.W. Lauher, J. Am. Chem. Soc., 108 (1986) 1521.
8. [8] T.V. Timofeeva, J.-H. Lii and N.L. Allinger, J. Am. Chem. Soc., 117 (1995) 7452.
9. [9] F.M. Menger and M.J. Sherrod, J. Am. Chem. Soc., 110 (1988) 8606.
10. [10] H.-J. Thiem, M. Brandi and R. Breslow, J. Am. Chem. Soc., 110 (1988) 8612.
11. [11] T.V. Timofeeva and Yu.T. Struchkov, Russ. Chem. Rev., 59 (1990) 320.
12. [12] C.R. Landis, D.M. Root and T. Cleveland, in K.B. Lipkovitz and D.B. Boyd (eds.), Reviews in Computational Chemistry, Vol. VI, VCH, New York, 1995, pp. 73-148.
13. [13] J.D. Holbrey, P.B. Iveson, J.C. Lockhart, N.P. Tomkinson, F. Teixidor, A. Romerosa, C. Vinas and J. Rius, J. Chem. Soc., Dalton Trans., (1993) 1451.
14. [14] T.V. Timofeeva, N.L. Allinger, M. Buehl and U. Mazurek, Russ. Chem. Bull., 43 (1994) 1795.
15. [15] T.V. Timofeeva, U. Mazurek and N.L. Allinger, J. Mol. Struct., Theochem., 363 (1996) 35.
16. [16] N.L. Allinger, Y.H. Yuh and J.-H. Lii, J. Am. Chem. Soc., 111 (1989) 8551.
17. [17] E.D. Jemmis and P.v.R. Schleyer, J. Am. Chem. Soc., 104 (1982) 4781.
18. [18] E.D. Jemmis, J. Am. Chem. Soc., 104 (1982) 7017.
19. [19] K. Takano, M. Izuho and H. Hosoya, J. Phys. Chem., 96 (1992) 6962.
20. [20] U. Dinur and A.T. Hagler, J. Comput. Chem., 15 (1994) 919.
21. [21] F.H. Alien and O. Kennard, Chem. Design Automat. News, 8 (1993) 1, 31.
22. [22] R.K. Bohn and M.D. Bohn, Inorg. Chem., 10 (1971) 350.
23. [23] J.J. Ott and B.M. Gimarc, J. Comput. Chem., 7 (1986) 673.
24. [24] R.M. Adams, Pure Appl. Chem., 30 (1972) 681.
25. [25] B. Ma, J.-H. Lii, H.F. Schaefer, III and N.L. Allinger, J. Phys. Chem., 100 (1996) 8763.
26. [26] W. Jiang, C.B. Knobler, C.E. Curtis, M.D. Mortimer and M.F. Hawthorne, Inorg. Chem., 34 (1995) 3491.
27. [27] N.I. Kirillova, T.V. Klimova, Yu.T. Struchkov and V.I. Stanko, Izv. Akad. Nauk SSSR, Ser. Khim., (1979) 2481.
28. [28] T.J. Henly, C.B. Knobler and M.F. Hawthorne, Organometallics, 11 (1992) 2313.
29. [29] A.I. Yanovsky, T.V. Timofeeva, Yu.T. Struchkov, N.F. Shemyakin and L.I. Zakharkin, Izv. Akad. Nauk SSSR, Ser. Khim., (1980) 1150.
30. [30] S.V. Lindeman, I.A. Khotina, M.M. Teplyakov, Yu.T. Struchkov and V.V. Korshak, Makromol. Chem., 189 (1988) 471.
31. [31] A.V. Astakhin, V.V. Romanov, A.I. Gusev, V.N. Kalinin, L.I. Zakharkin and M.G. Los, Zh. Strukt. Khim., 18 (1977) 406.