Abstract
The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI+, i.e., D 0(Au-Cl) = 66 ± 3 kcal/mol, D 0(Au-Br) = 50 ± 5 kcal/mol, as well as the brackets 52 kcal/mol < D 0(Au-I) < 64 kcal/mol and 54 kcal/mol < D 0(Au+-I) < 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides.
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Pyykkö, P. Chem. Rev. 1988, 88, 563.
Hargittai, M.; Schulz, A.; Réffy, B.; Kolonits, M. J. Am. Chem. Soc. 2001, 123, 1449.
Evans, C. J.; Gerry, M. C. L. J. Am. Chem. Soc. 2000, 122, 1560.
Andreev, S.; BelBruno, J. J. Chem. Phys. Lett. 2000, 329, 490.
O’Brien, L.-C.; Ellito, A. L.; Dulick, M. J. Mol. Spectrosc. 1999, 194, 124.
Evans, C. J.; Gerry, M. C. L. J. Mol. Spectrosc. 2000, 203, 105.
Evans, C. J.; Lesarri, A.; Gerry, M. C. L. J. Am. Chem. Soc. 2000, 122, 6100.
Reynard, L.; Evans, C. J.; Gerry, M. C. L. J. Mol. Spectrosc. 2001, 205, 344.
Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336.
Schröder, D.; Hrušák, J.; Tornieporth-Oetting, I. C.; Klapötke, T. M.; Schwarz, H. Angew. Chem. 1994, 106, 223; Angew. Chem. Int. Eng. Ed. 1994, 33, 212.
Schwerdtfeger, P.; McFeaters, J. S.; Stephens, R. L.; Liddell, M. J.; Dolg, M.; Hess, B. A. Chem. Phys. Lett. 1994, 218, 362.
Schwerdtfeger, P.; McFeaters, J. S.; Liddell, M. S.; Hrušák, J.; Schwarz, H. J. Chem. Phys. 1995, 103, 245.
Schwerdtfeger, P. Mol. Phys. 1995, 86, 359.
Iliaš, M.; Furdík, P.; Urban, M. J. Phys. Chem. A 1998, 102, 5263.
van Wüllen, C. J. Chem. Phys. 1998, 109, 392.
Schwerdtfeger, P.; Dolg, M.; Schwarz, W. H. E.; Bowmaker, G. A.; Boyd, P. D. W. J. Chem. Phys. 1989, 91, 1762.
Schwerdtfeger, P.; Boyd, P. D. W.; Brienne, S.; Burrell, A. K. Inorg. Chem. 1992, 31, 3411.
Eller, K.; Zummack, W.; Schwarz, H. J. Am. Chem. Soc. 1990, 112, 621.
Bartmess, J. E.; Georgiadis, R. M. Vacuum 1983, 33, 149.
Schröder, D.; Schwarz, H.; Clemmer, D. E.; Chen, Y.-M.; Armentrout, P. B.; Baranov, V. I.; Böhme, D. K. Int. J. Mass Spectrom. Ion Processes 1997, 161, 177.
Su, T. J. Chem. Phys. 1988, 89, 5355, and references therein.
Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E.Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
Schwerdtfeger, P.; Brown, R.; Laerdahl, J. K.; Stoll, H. J. Chem. Phys. 2000, 113, 7110.
Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
Schwerdtfeger, P.; Boyd, P. D. W. Inorg. Chem. 1992, 31, 327.
Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
K. Andersson; M. R. A. Blomberg; M. P. Fülscher; V. Kellö; R. Lindh; P.-Å. Malmqvist; J. Noga; J. Olsen; B. O. Roos; A. J. Sadlej; P. E. M. Siegbahn; M. Urban, and P. O. Widmark, Program VIBROT, implemented in MOLCAS, Version 2, University of Lund, Sweden, 1991.
Moore, C. E. Atomic Energy Levels, Natl. Bur. Stand. (US), Circ. No.; 467. US GPO: Washington, DC, 1958.
Bouchoux, G.; Leblanc, D.; Sablier, M. Int. J. Mass Spectrom 2001, 210/211, 189, and references cited therein.
Martin, W. C.; Musgrove, A. http://physics.nist.gov/PhysRefData/IonEnergyhttp://physics.nist.gov/PhysRefData/IonEnergy.
Vasile, M. J.; Richardson, T. J.; Stevie, F. A.; Falconer, W. E. J. Chem. Soc. Dalton Trans. 1976, 4, 351.
Chilingarov, N. S.; Korobov, M. V.; Rudometkin, S. V.; Alikhanyan, A. S.; Sidorov, L. N. Int. J. Mass Spectrom. Ion Processes 1986, 69, 175.
Gmelin Handbook, Au Suppl. Vol. B1, p. 125.
Saenger, K.; Sun, C. P. Phys. Rev. A 1992, 46, 670.
Unless mentioned otherwise, all thermochemical data are taken from:Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. Gas Phase Ion and Neutral Thermochemistry. J. Phys. Chem. Ref. Data Suppl. 1), 17.
Aguirre, F.; Husband, J.; Thompson, C. J.; Metz, R. B. Chem. Phys. Lett. 2000, 318, 466.
Schröder, D.; Loos, J.; Schwarz, H.; Thissen, R.; Dutuit, O. Inorg. Chem. 2001, 40, 3161.
For a recent review, see: Cooks, R. G.; Wong, P. S. H. Acc. Chem. Res. 1998, 31, 379.
Schröder, D.; Hrušák, J.; Hertwig, R.H.; Koch, W.; Schwerdtfeger, P.; Schwarz, H. Organometallics 1995, 14, 312.
Hertwig, R. H.; Hrušák, J.; Schröder, D.; Koch, W.; Schwarz, H. Chem. Phys. Lett. 1995, 236, 194.
Hertwig, R. H.; Koch, W.; Schröder, D.; Schwarz, H.; Hrušák, J.; Schwerdtfeger, P. J. Phys. Chem. 1996, 100, 12253.
Also see: Söhnel, T.; Brown, R.; Kloo, L.; Schwerdtfeger, P. Chem. Eur. J. 2001, 7, 3167.
Schröder, D.; Wesendrup, R.; Hertwig, R. H.; Dargel, T.; Grauel, H.; Koch, W.; Bender, B. R.; Schwarz, H. Organometallics 2000, 19, 2608.
Schwarz, J.; Schröder, D.; Schwarz, H.; Heinemann, C.; Hrušák, J. Helv. Chim. Acta 1996, 79, 1110.
Hrušák, J.; Schröder, D.; Schwarz, H. Chem. Phys. Lett. 1994, 225, 416.
Feller, D.; Glendening, E. D.; de Jong, W. A. J. Chem. Phys. 1998, 110, 1475.
Hunter, E. P. L.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413.
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Brown, J.R., Schwerdtfeger, P., Schröder, D. et al. Experimental and theoretical studies of diatomic gold halides. J Am Soc Mass Spectrom 13, 485–492 (2002). https://doi.org/10.1016/S1044-0305(02)00370-7
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DOI: https://doi.org/10.1016/S1044-0305(02)00370-7