Woolf, Anthony, Alibadi, Muhsen A. M., Chaplin, Adrian B., McGrady, J. E. (John E.) and Weller, Andrew S.. (2011) {Rh(PiBu3)2}+ fragments ligated to arenes : from benzene to polyaromatic hydrocarbons, part II - computational analysis of pathways for haptotropic migration. European Journal of Inorganic Chemistry, Vol.2011 (No.10). pp. 1626-1634. ISSN 1434-1948

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Abstract

Density functional theory has been used to probe the structures and solution dynamics of a series of polyaromatic hydrocarbon complexes of the 12-electron fragment {Rh(PiBu(3))(2)}(+). These studies suggest that the strength of the binding of the metal to the hydrocarbon surface is controlled by the electronic demands of both the metal (16-electron configuration) and ligand (maximum retention of aromaticity). In cases where these two factors can be satisfied simultaneously an energetically isolated equilibrium structure emerges and haptotropic shifts are blocked. In cases where a compromise between the requirements of the metal and ligand is unavoidable the potential energy surface is rather flatter, leading to rapid haptotropic shifts between near iso-energetic isomers.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH):	Density functionals, Rhodium, Aromatic compounds, Ligands, Polycyclic aromatic hydrocarbons
Journal or Publication Title:	European Journal of Inorganic Chemistry
Publisher:	Wiley-VCH Verlag GMBH
ISSN:	1434-1948
Date:	April 2011
Volume:	Vol.2011
Number:	No.10
Page Range:	pp. 1626-1634
Identification Number:	10.1002/ejic.201001264
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Iraq. Wizārat al-Taʻlīm al-ʻĀlī wa-al-Baḥth al-ʻIlmī [Iraqi Ministry of Higher Education and Scientific Research] (MoHESR)
References:	[1] A. Woolf, A. B. Chaplin, J. E. McGrady, M. A. M. Alibadi, N. Rees, S. Draper, F. Murphy, A. S. Weller, Eur. J. Inorg. Chem. 2011, 1614–1625 (preceding paper). [2] T. A. Albright, P. Hofmann, R. Hoffmann, C. P. Lillya, P. A. Dobosh, J. Am. Chem. Soc. 1983, 105, 3396–3411. [3] C. C. Romao, L. F. Veiros, Organometallics 2007, 26, 1777– 1781; J. O. C. Jimenez-Halla, J. Robles, M. Sola, Organometallics 2008, 27, 5230–5240. [4] J. O. C. Jimenez-Halla, J. Robles, M. Sola, J. Phys. Chem. A 2008, 112, 1202–1213. [5] K. H. Dötz, J. Stendel, S. Muller, M. Nieger, S. Ketrat, M. Dolg, Organometallics 2005, 24, 3219–3228; S. Ketrat, S. Muller, M. Dolg, J. Phys. Chem. A 2007, 111, 6094–6102; A. Pfletschinger, M. Dolg, J. Organomet. Chem. 2009, 694, 3338– 3342. [6] Y. F. Oprunenko, N. G. Akhmedov, D. N. Laikov, S. G. Malyugina, V. I. Mstislavsky, V. A. Roznyatovsky, Y. A. Ustynyuk, N. A. Ustynyuk, J. Organomet. Chem. 1999, 583, 136–145; Y. Oprunenko, I. Gloriozov, K. Lyssenko, S. Malyugina, D. Mityuk, V. Mstislavsky, H. Gunther, G. von Firks, M. Ebener, J. Organomet. Chem. 2002, 656, 27–42; J. Pan, J. W. Kampf, A. J. Ashe, Organometallics 2006, 25, 197–202; L. Turker, S. Gumus, Acta Chim. Slov. 2009, 56, 246–253. [7] F. Nunzi, F. Mercuri, A. Sgamellotti, N. Re, J. Phys. Chem. B 2002, 106, 10622–10633; F. Nunzi, F. Mercuri, F. De Angelis, A. Sgamellotti, N. Re, P. Giannozzi, J. Phys. Chem. B 2004, 108, 5243–5249. [8] G. Zhu, K. E. Janak, J. S. Figueroa, G. Parkin, J. Am. Chem. Soc. 2006, 128, 5452–5461. [9] E. Kirillov, S. Kahlal, T. Roisnel, T. Georgelin, J. Y. Saillard, J. F. Carpentier, Organometallics 2008, 27, 387–393. [10] J. Silvestre, T. A. Albright, J. Am. Chem. Soc. 1985, 107, 6829– 6841. 1634 www.eurjic.org © 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Eur. J. Inorg. Chem. 2011, 1626–1634 [11] E. Clar, Polycyclic Hydrocarbons, Academic Press, London, 1964; E. Clar, The Aromatic Sextet, Wiley, New York, 1972. [12] P. V. Schleyer, C. Maerker, A. Dransfeld, H. J. Jiao, N. Hommes, J. Am. Chem. Soc. 1996, 118, 6317–6318. [13] H. J. Jiao, P. V. Schleyer, J. Phys. Org. Chem. 1998, 11, 655– 662. [14] M. Guell, J. Poater, J. M. Luis, O. Mo, M. Yanez, M. Sola, ChemPhysChem 2005, 6, 2552–2561. [15] J. Muller, P. E. Gaede, C. Hirsch, K. Qiao, J. Organomet. Chem. 1994, 472, 329–335. [16] M. A. Bennett, Z. B. Lu, X. Q. Wang, M. Bown, D. C. R. Hockless, J. Am. Chem. Soc. 1998, 120, 10409–10415. [17] R. Boese, A. Stanger, P. Stellberg, A. Shazar, Angew. Chem. Int. Ed. Engl. 1993, 32, 1475–1477. [18] R. H. Mitchell, Y. S. Chen, N. Khalifa, P. Z. Zhou, J. Am. Chem. Soc. 1998, 120, 1785–1794; R. H. Mitchell, Chem. Rev. 2001, 101, 1301–1315; D. V. Simion, T. S. Sorensen, J. Am. Chem. Soc. 1996, 118, 7345–7352; F. Feixas, J. O. C. Jimenez- Halla, E. Matito, J. Poater, M. Sola, Pol. J. Chem. 2007, 81, 783–797. [19] M. A. Bennett, M. Bown, D. C. R. Hockless, Aust. J. Chem. 2000, 53, 507–515. [20] A. D. Becke, Phys. Rev. A 1988, 38, 3098–3100; J. P. Perdew, Phys. Rev. B 1986, 33, 8822–8824. [21] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, 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. 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. G. Johnson,W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, GAUSSIAN 03, revision D.02, Gaussian, Inc., Wallingford, CT, 2004. [22] D. Andrae, U. Haussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123–141; A. Bergner, M. Dolg, W. Kuchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431–1441. [23] A. Schafer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571–2577. [24] A. Hollwarth, M. Bohme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas, K. F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 237–240; 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, 111–114. [25] T. H. Dunning, J. Chem. Phys. 1989, 90, 1007–1023; R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796–6806; D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358–1371.
URI:	http://wrap.warwick.ac.uk/id/eprint/40504

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