Cation-π interaction in Al(L)+ complexes (L = C6H6, C5H5N, C5H6, C4H4NH, C4H4O)

Journal of Physical Chemistry A

Volumn 101, Issue 20, 1997, Pages 3800-3807

  Stöckigt, Detlef ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000766350     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9700084     Document Type: Article

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158. The Mulliken population analysis has been performed on the HF/ 6-311+G(d), B3LYP/6-311+G(d), and BPW91/6-311+G(d) method. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley: New York, 1986. Foresman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, 1995-1996. However, Kohn-Sham orbitals are not to be confused with Hartree-Fock orbitals: Whereas the energy eigenvalues are different: the energetical ordering and their compositions are found to be similar in the present investigation.
159. A1 data obtained with the B3LYP and the BPW91 approach deviate by ca. 1%. The HF data predict higher values by ca. 5-10%. The DFT data are quoted throughout. NPA included in GAUSSIAN 94: Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F.; NBO Version 3.1.
160. A1 data obtained with the B3LYP and the BPW91 approach deviate by ca. 1%. The HF data predict higher values by ca. 5-10%. The DFT data are quoted throughout. NPA included in GAUSSIAN 94: Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F.; NBO Version 3.1.
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188. 6 case.
189. 3.
190. 2. Data are taken from ref 50c.
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