Theoretical and experimental studies on the bond dissociation energies of Al(methane)+, Al(acetylene)+, Al(ethene)+, and Al(ethane)+

Journal of Physical Chemistry

Volumn 100, Issue 21, 1996, Pages 8786-8790

  Stöckigt, Detlef ^a,b   Schwarz, Joseph ^a   Schwarz, Helmut ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751033149     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960060k     Document Type: Article

References (87)

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66. + amounts to 106.9 kcal/mol.:t> For more detailed discussions, see ref 8.
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68. A σ-bound complex with Al-C distances on the order of 1.6-1.8 A was not detected; see also ref 8b. However, note the predicted existence of an s-bound Sc(acetylene)+ complex (Bauschlicher, C. W., Jr.; Langhoff, S. R. J. Plm. Chem. 1991, 95, 2278 and ref lia).
69. Wi'th regard to the Co(CH4)+ complexes, the (i;:) C2,. form was found to be a more stable minimum structure compared to the (>/') Cj,. coordination mode. The contrary findings for Co+ and Al+ may result from the dominating charge-induced polarization effects; see below and ref 1 Id. Similar aspects may be expected considering the Co(C:H6)+ and Al(C2Ho)+ isomers; however, a frequency analysis of Co(O>Ho)+ is not reported in ref lid.
70. The respective data of the free ligands can be obtained from the authors upon request.
71. See, for example: Hehre, W. J.; Radom, L.; v. R. Schleyer, P.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
72. For experimental data on the structures of methane, acetylene, ethene, and ethane, see: Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phya. 1993, 98, 5612.
73. The NBO analysis was carried out on the optimized HF/6-31G-(d.p), MP2(FU)/6-31G(d.p), and QCISD(T)/6-31G(d,p) wave functions, whereas the latter results are taken throughout the discussion: Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988,88, 899. NBO is included in: Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. GAUSSIAN 94, NBO Version 3.1.
74. Additionally, the Mulliken charges for Al+ at the QCISD(T)/6-31G(d,p) level have been evaluated and amount to qu(l) = 0.954, qM(2) = 0.820,
75. By using the Uppal-Staley relationship,8-81110 one obtains (BDE data in parentheses given in kcal/mol): CH4 (0.5) < QH6 (9) < CiHi (14) < C2H4 (15).
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85. BDE(Al(C.Hi)+)/BDE(AI(CïH4)+) = 16.7/16.4 kcal/mol (basis set: 6-31G(d,p)), 12.6/12.8 (6-31 H-G(d.p)), and 13.7/13.7 (6-311++G-(3df.2p)).
86. An even more pronounced effect has been obtained for Fe(Ni)+ and Fe(Xe)+ as is discussed in ref 40.
87. The error limits originate from the theoretical and experimental results: The QCISD(T)/6-311+G(3d,2p) method is effectively the same as G2; the latter was shown to yield accurate data within ±2 kcal/mol.22 The uncertainty of the kinetic method and the equilibrium measurements are expected to be smaller than ±2 kcal/mol due to cancellation of errors 3 and the negligible influence of pressure determinations, respectively.