Potential energy surface survey of Al₃H₇: borane analogue or not?

References

• (a) R.E. Williams, Chem. Rev. 92, 177 (1992); (b) Z.F. Chen and R.B. King, Chem. Rev. 105, 3613 (2005); (c) A.N. Alexandrova, A.I. Boldyrev, H.J. Zhai and L.S. Wang, Coord. Chem. Rev. 250, 2811 (2006).
   Google Scholar
• (a) F.A. Kurth, R.A. Eberlein, H. Schnöckel, A.J. Downs and C.R. Pulham, J. Chem. Soc. 16, 1302 (1993); (b) L. Andrews and X.F. Wang, Science 299, 2049 (2003); (c) X.F. Wang, L. Andrews, S. Tam, M.E. DeRose and M.E. Fajardo, J. Am. Chem. Soc. 125, 9218 (2003); (d) A. Grubisic, X. Li, S.T. Stokes, J. Cordes, G.F. Ganteför, K.H. Bowen, B. Kiran, P. Jena, R. Burgert and H. Schnöckel, J. Am. Chem. Soc. 129, 5969 (2007); (e) P.J. Roach, A.C. Reber, W.H. Woodward, S.N. Khanna and A.W. Castleman, PNAS 104, 14565 (2007).
   Google Scholar
• (a) S. Burkart, N. Blessing, B. Klipp, J. Muller, G. Gantefor and G. Seifert, Chem. Phys. Lett. 301, 546 (1999); (b) B.K. Rao, P. Jena, S. Burkart, G. Ganteför and G. Seifert, Phys. Rev. Lett. 86, 692 (2001); (c) R. Burgert, H. Schnöckel, A. Grubisic, X. Li, S.T. Stokes, K.H. Bowen, G.F. Ganteför, B. Kiran and P. Jena, Science 319, 438 (2008); (d) A. Grubisic, X. Li, S.T. Stokes, K. Vetter, G.F. Ganteför, K.H. Bowen, P. Jena, B. Kiran, R. Burgert and H. Schnöckel, J. Chem. Phys. 131, 121103 (2009).
   Google Scholar
• Fu , LJ , Xie , HB and Ding , YH . 2009 . Inorg. Chem. , 48 : 5370
   Google Scholar
• Since the original Wade–Mingos rule did not include tetra-atomic species, the more generalized PSEPT concept needs to be applied to account for their electron–topology relation. Yet, with five skeletal electron pairs (four AlH and two bridging-H), the closo-Al4H6 can also be included in the extended Wade–Mingos (n + 1) family.
   Google Scholar
• Our preliminary calculations on alanes with (n + 2) skeletal electron pairs, i.e. Al n H n + 4 (n = 5–19), also apply to the borane analogues.
   Google Scholar
• McKee , ML . 1991 . J. Phys. Chem. , 95 : 6519
   Web of Science ®Google Scholar
• (a) L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov and J.A. Pople, J. Chem. Phys. 109, 7764 (1998); (b) A.G. Baboul, L.A. Curtiss, P.C. Redfern and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
   Google Scholar
• (a) M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian 03, Revision E.01 (Gaussian, Inc., Wallingford, CT, 2004); (b) 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 and D.J. Fox, Gaussian 09, Revision A.01 (Gaussian, Inc., Wallingford, CT, 2009).
   Google Scholar
• (a) J.D. Glore, J.W. Rathke and R. Schaeffer, Inorg. Chem. 12, 2175 (1973); (b) W.R. Deever and D.M. Ritter, Inorg. Chem. 7, 1036 (1968); (c) H. Yan, A.M. Beatty and T.P. Fehlner, J. Am. Chem. Soc. 124, 10280 (2002).
   Google Scholar
• Olson , JK and Boldyrev , AI . 2009 . Inorg. Chem. , 48 : 10060
   Google Scholar
• (a) C. Klemp, G. Stößer, I. Krossing and H. Schnöckel, Angew. Chem. Int. Ed. 39, 3691 (2000); (b) G. Meyer, D. Naumann and L. Wesemann, editors, Inorganic Chemistry Highlights (Wiley–VCH, Weinheim, 2002), p. 245.(c) C. Üffing, E. Baum, R. Köppe and H. Schnöckel, Angew. Chem. Int. Ed. 37, 2397 (1998).
   Google Scholar