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

Kubas, Adam

9783954041756: On the structure and reactivity of large complexes of metals and metalloids. A quantum chemical study

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ISBN 10 : 3954041758 ISBN 13 : 9783954041756

Editeur : Cuvillier Verlag, 2012

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�diteur: Cuvillier Verlag
Date d'�dition: 2012
Langue: anglais
ISBN 10: 3954041758
ISBN 13: 9783954041756
Reliure: Broch�
Nombre de pages: 138
Coordonn�es du fabricant: non disponible
Personne responsable: non disponible

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

Adam Kubas

Edit� par Cuvillier Jul 2012, 2012

ISBN 10 : 3954041758 ISBN 13 : 9783954041756

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Vendeur : BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Allemagne

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Taschenbuch. Etat : Neu. 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. N� de r�f. du vendeur 9783954041756

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On the structure and reactivity of large complexes of metals and metalloids

Kubas, Adam

Edit� par Jentzsch-Cuvillier, Annette, 2012

ISBN 10 : 3954041758 ISBN 13 : 9783954041756

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Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. KlappentextrnrnIn 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 a. N� de r�f. du vendeur 78714549

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

Adam Kubas

Edit� par Cuvillier, Cuvillier Jul 2012, 2012

ISBN 10 : 3954041758 ISBN 13 : 9783954041756

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Vendeur : buchversandmimpf2000, Emtmannsberg, BAYE, Allemagne

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Taschenbuch. Etat : Neu. This item is printed on demand - Print on Demand Titel. 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.Cuvillier Verlag, Nonnenstieg 8, 37075 G�ttingen 138 pp. Englisch. N� de r�f. du vendeur 9783954041756

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

Adam Kubas

Edit� par Cuvillier

ISBN 10 : 3954041758 ISBN 13 : 9783954041756

Neuf Taschenbuch

impression � la demande

Vendeur : AHA-BUCH GmbH, Einbeck, Allemagne

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Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - 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. N� de r�f. du vendeur 9783954041756

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