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

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

The attraction between [C2HJ2 and [C2HJ23 and Tl(I) in the hypothetical [Tl(C2H4)2]+ and [Tl(C2H2)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...

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Autores principales: DONOSO,DANIELA, MENDIZABAL,FERNANDO
Lenguaje:English
Publicado: Sociedad Chilena de Química 2010
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000400020
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spelling oai:scielo:S0717-970720100004000202011-05-25THEORETICAL STUDY OF THE S²-P INTERACTION BETWEEN TL(I) AND OLEFINIC SYSTEMS ON HYPOTHETICAL [TL(c2H4)2]+ And [TL(c2H2)n]+ (N = 2,3) COMPLEXESDONOSO,DANIELAMENDIZABAL,FERNANDOThe attraction between [C2HJ2 and [C2HJ23 and Tl(I) in the hypothetical [Tl(C2H4)2]+ and [Tl(C2H2)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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.4 20102010-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000400020en10.4067/S0717-97072010000400020
institution Scielo Chile
collection Scielo Chile
language English
description The attraction between [C2HJ2 and [C2HJ23 and Tl(I) in the hypothetical [Tl(C2H4)2]+ and [Tl(C2H2)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.
author DONOSO,DANIELA
MENDIZABAL,FERNANDO
spellingShingle DONOSO,DANIELA
MENDIZABAL,FERNANDO
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_facet DONOSO,DANIELA
MENDIZABAL,FERNANDO
author_sort DONOSO,DANIELA
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publisher Sociedad Chilena de Química
publishDate 2010
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000400020
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AT mendizabalfernando theoreticalstudyofthes2pinteractionbetweentliandolefinicsystemsonhypotheticaltlc2h42andtlc2h2nn23complexes
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