Theoretical study of the s2-p interaction between tl(i) and olefinic systems on hypothetical [tl(c2h4) 2]+ and [tl(c2h2)n] + (n= 2,3) complexes
Author
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Donoso, Daniela
Author
dc.contributor.author
Mendizábal Emaldía, Fernando
Admission date
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2018-12-20T14:12:49Z
Available date
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2018-12-20T14:12:49Z
Publication date
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2010
Cita de ítem
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J. Chil. Chem. Soc., 55, Nº 4 (2010)
Identifier
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07179324
Identifier
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07179707
Identifier
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https://repositorio.uchile.cl/handle/2250/154832
Abstract
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The attraction between [C2H4]2 and [C 2H2]2,3 and Tl(I) in the hypothetical [Tl(C2H4)2]+ and [Tl(C 2H2)n]+ (n = 2,3) complexes was studied using ab initio methods. It was found that the changes around the equilibrium C-Tl distance and in the interaction energies are sensitive to the electron correlation potential. We evaluated these effects using several levels of theory, including HF, MP2, MP4 and CCSD(T). The equilibrium C-Tl distances in the complexes are in the range of 294 pm to 338 pm. The interaction energy differences obtained at the equilibrium distance range from 55 to 110 kJ/mol at the different levels used. These results indicate that the complexes formed are in the category of van der Waals systems. Also, these results indicated that the interaction between olefinic systems and Tl(I) are a real minimum on the potential energy surfaces.