RHODIUM(I) COMPLEXES OF BISPHOSPHONITOCARBABORANE(12)S: A COMPUTATIONAL STUDY
Keywords:
Rhodium(I) Complexes, Bisphosphonitocarbaborane(12)s, Density Functional Theory, Natural Bond Orbital AnalysisAbstract
Density functional calculations indicate that the steric and packing factors seem to play a much more significant role than the electronic effects in influencing the bending of the rhodium(I) complexes of bisphosphonitocarbaborane(12)s.
References
E. Hey-Hawkins and co-workers, manuscript in preparation.
R.P. Alexander, H. Schroeder, Inorg. Chem., 1963, 2, 1107.
S. Bauer, E. Hey-Hawkins, in: Boron Science, New Technologies and Applications, chapter 22, ed. N. S. Hosmane, ISBN 978-1-4398266-3-8, CRC Press: Boca Raton, FL, USA, 2012, 529.
R.H. Summerville, R. Hoffmann, J. Am. Chem. Soc., 1976, 98, 7240.
G. Aullón, P. Alemany, S. Alvarez, Inorg. Chem., 1996, 35, 5061.
P. Hofmann, C. Meier, W. Hiller, M. Heckel, J. Riede, M.U. Schmidt, J. Organomet. Chem., 1995, 490, 51.
G. Aullón, G. Ujaque, A. Lledós, S. Alvarez, P. Alemany, Inorg. Chem., 1998, 37, 804.
Y. Zhao, D.G. Truhlar, J. Chem. Phys., 2006, 125, 194101; b) Y. Zhao, D.G. Truhlar, Acc. Chem. Res., 2008, 41, 157.
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. Montgomery, J.A., 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.
A.W. Ehlers, M. Bohme, S. Dapprich, A. Gobbi, A. Hollwarth, V. Jonas, K.F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett., 1993, 208, 111; b) C.E. Check, T.O. Faust, J.M. Bailey, B.J. Wright, T.M. Gilbert, L.S. Sunderlin, J Phys. Chem. A, 2001, 105, 8111; c) L.E. Roy, P.J. Hay, R.L. Martin, J. Chem. Theory Comput., 2008, 4, 1029.
P.J. Hay, W.R. Wadt, J. Chem. Phys., 1985, 82, 270; b) P. J. Hay, W. R. Wadt, J. Chem. Phys., 1985, 82, 284; c) P.J. Hay, W.R. Wadt, J. Chem. Phys., 1985, 82, 299.
D. Feller, J. Comput. Chem., 1996, 17, 1571; b) K.L. Schuchardt, B.T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T.L. Windus, J. Chem. Inf. Model., 2007, 47, 1045.
T.H. Dunning Jr., P.J. Hay, in Modern Theoretical Chemistry, H.F. Schaefer III, Ed., Plenum, New York, 1976, Vol. 3, p. 1-28.
A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev., 1988, 88, 899.
E.F. Pettersen, T.D. Goddard, C.C. Huang, G.S. Couch, D.M. Greenblatt, E.C. Meng, T.E. Ferrin, J. Comput. Chem., 2004, 25, 1605.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2016 Studia Universitatis Babeș-Bolyai Chemia
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
