On the structure and reactivity of large complexes of metals and metalloids. A quantum chemical study

Lingua: inglese

Editore: Cuvillier Jul 2012, 2012

3954041758 / 9783954041756

Da: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, GermaniaBuchWeltWeit Ludwig Meier e.K.

Venditore con 5 stelle

Venditore AbeBooks dal 11 gennaio 2012

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This item is printed on demand - it takes 3-4 days longer - Neuware -In this thesis four challenging problems concerning metal- or metalloid-containing systems were carefully studied in order to explain their properties, reactivities and selectivities. The first project focused on the dialkylzinc additions to unsaturated aldehydes. The reaction was proved to have bimetallic intermediates. The experimentally observed non-linear effect was addressed to the differences in stability of various zinc-ligand aggregates. Furthermore, the differences in regioselectivity between cinnamaldehyde and N-formylbenzylimine were traced back to the differences in the ¿-conjugation of both compounds. In contrary, the stereoselectivity of the reaction was controlled by the paracyclophane unit as well as by bulky substituents in the side-chain of the ligand. Based on these findings, a set of modifications for the ligand system were proposed and tested in silico. One of the compounds is expected to be superior to any previous catalysts. An important outcome from this study is the survey of methods used in calculations of reaction barrier heights. It is shown that economic DFT calculations, when extended by empirical dispersion corrections allow for the prediction of stereoselectivities. However, the prediction of the regioselectivities is a much more demanding task and only a consistent treatment of electron correlation can yield qualitative agreement with experimental findings. In this case, the computationally more expensive ¿ but even for large systems still applicable ¿ LPNO-CEPA/1 approach seems to be an efficient and reliable choice. 138 pp. Englisch.…

Codice articolo 9783954041756

Dati bibliografici

Titolo
On the structure and reactivity of large complexes of metals and metalloids. A quantum chemical study
Autore
Adam Kubas
Editore
Cuvillier Jul 2012
Anno di pubblicazione
2012
Condizione
Neu
Rilegatura
Taschenbuch
Lingua
inglese
ISBN 10
3954041758
ISBN 13
9783954041756
Peso dell'articolo
189 grammi
Dimensioni
210x148x7 mm

BuchWeltWeit Ludwig Meier e.K.

Bergisch Gladbach, Germania

Venditore con 5 stelle

Venditore AbeBooks dal 11 gennaio 2012

Tariffe di spedizione da Germania a U.S.A.

ArticoloDa 5 a 15 giorni lavorativiDa 5 a 15 giorni lavorativi
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BuchWeltWeit Ludwig Meier e.K.

Germania