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Original scientific paper
https://doi.org/10.5562/cca2497

Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

Kathy J. Chen ; Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France
Otilia Mó   ORCID icon orcid.org/0000-0003-2596-5987 ; Departamento de Química, Universidad Autónoma de Madrid, 28049, Cantoblanco, Madrid, Spain
Manuel Yáñez   ORCID icon orcid.org/0000-0003-0854-585X ; Departamento de Química, Universidad Autónoma de Madrid, 28049, Cantoblanco, Madrid, Spain
Inés Corral   ORCID icon orcid.org/0000-0002-9455-4906 ; Departamento de Química, Universidad Autónoma de Madrid, 28049, Cantoblanco, Madrid, Spain

Fulltext: english, pdf (3 MB) pages 481-493 downloads: 457* cite
APA 6th Edition
Chen, K.J., Mó, O., Yáñez, M. & Corral, I. (2014). Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?. Croatica Chemica Acta, 87 (4), 481-493. https://doi.org/10.5562/cca2497
MLA 8th Edition
Chen, Kathy J., et al. "Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?." Croatica Chemica Acta, vol. 87, no. 4, 2014, pp. 481-493. https://doi.org/10.5562/cca2497. Accessed 15 Jul. 2020.
Chicago 17th Edition
Chen, Kathy J., Otilia Mó, Manuel Yáñez and Inés Corral. "Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?." Croatica Chemica Acta 87, no. 4 (2014): 481-493. https://doi.org/10.5562/cca2497
Harvard
Chen, K.J., et al. (2014). 'Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?', Croatica Chemica Acta, 87(4), pp. 481-493. https://doi.org/10.5562/cca2497
Vancouver
Chen KJ, Mó O, Yáñez M, Corral I. Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?. Croatica Chemica Acta [Internet]. 2014 [cited 2020 July 15];87(4):481-493. https://doi.org/10.5562/cca2497
IEEE
K.J. Chen, O. Mó, M. Yáñez and I. Corral, "Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?", Croatica Chemica Acta, vol.87, no. 4, pp. 481-493, 2014. [Online]. https://doi.org/10.5562/cca2497

Abstracts
We present a density functional theory and ab initio (MP2) study of stereoisomer discrimination between the homochiral and heterochiral dimers of the form M(XYYX’)2, where M is a cationic metal (Li+, Ca2+, Zn2+, Cu+, Cu2+) complexing chalcogen-chalcogen bridges (H2O2, H2S2, H2Se2, and their corresponding methyl and dimethyl derivatives). The heterochiral complexes examined were in general found to be more stable than the homochiral complexes, with the exception of several selenium-containing complexes. The large majority of the relative energy differences amounted to 1 kJ/mol or less, with the largest energy gap being 3.42 kJ/mol in the case of Ca2+(HSeSe(CH3))2 at B3LYP/aug-cc-pVTZ. Racemization mechanisms of these complexes and the description of their bonding using the Atoms in Molecules theory of Bader are also presented.

Keywords
stereoselectivity; organometallic complex; chirality; DFT; MP2

Hrčak ID: 131550

URI
https://hrcak.srce.hr/131550

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