Theoretical investigations on Heterogeneous Ziegler-Natta catalyst supports: Stability of the electron donors at different coordination sites of MgCl2

Eini Puhakka, Tuula Pakkanen, Tapani Pakkanen

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Abstract

Ab initio methods were used to study the coordination of electron donors to the (110) and (101) surfaces of a MgCl2 support. The electron donors were alcohols, ketones, esters, and their model compounds. Examination of the interaction energies indicated that the alcohols bind more strongly to the five-coordinated magnesium atom on the (101) surface than to the four-coordinated magnesium atom on the (110) surface. This stability on the (101) surface can be explained in terms of hydrogen bonding between the complexed alcohol and a chloride ion of the surface. Like the alcohols, the esters form the most stable complexes on the (101) surface. In contrast, the ketones coordinate preferably to the (110) surface. The geometries of these coordinated electron donors can be predicted fairly reliably even with small model compounds. In the case of the alcohols, the coordination angle between the donor and the surface depends on the number of alcohols on the same magnesium atom.

Original languageEnglish
Pages (from-to)6063 - 6068
Number of pages6
JournalJournal of Physical Chemistry A
Volume101
Issue number34
DOIs
Publication statusPublished - 1997
MoE publication typeA1 Journal article-refereed

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Ziegler catalyst
Magnesium Chloride
Catalyst supports
alcohols
Electrons
Alcohols
electrons
Magnesium
magnesium
Ketones
ketones
Atoms
esters
Esters
atoms
Chlorides
Hydrogen bonds
examination
chlorides
Ions

Cite this

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title = "Theoretical investigations on Heterogeneous Ziegler-Natta catalyst supports: Stability of the electron donors at different coordination sites of MgCl2",
abstract = "Ab initio methods were used to study the coordination of electron donors to the (110) and (101) surfaces of a MgCl2 support. The electron donors were alcohols, ketones, esters, and their model compounds. Examination of the interaction energies indicated that the alcohols bind more strongly to the five-coordinated magnesium atom on the (101) surface than to the four-coordinated magnesium atom on the (110) surface. This stability on the (101) surface can be explained in terms of hydrogen bonding between the complexed alcohol and a chloride ion of the surface. Like the alcohols, the esters form the most stable complexes on the (101) surface. In contrast, the ketones coordinate preferably to the (110) surface. The geometries of these coordinated electron donors can be predicted fairly reliably even with small model compounds. In the case of the alcohols, the coordination angle between the donor and the surface depends on the number of alcohols on the same magnesium atom.",
author = "Eini Puhakka and Tuula Pakkanen and Tapani Pakkanen",
note = "Project code: K7SU00151",
year = "1997",
doi = "10.1021/jp963437v",
language = "English",
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pages = "6063 -- 6068",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society ACS",
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Theoretical investigations on Heterogeneous Ziegler-Natta catalyst supports : Stability of the electron donors at different coordination sites of MgCl2. / Puhakka, Eini; Pakkanen, Tuula; Pakkanen, Tapani.

In: Journal of Physical Chemistry A, Vol. 101, No. 34, 1997, p. 6063 - 6068.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Theoretical investigations on Heterogeneous Ziegler-Natta catalyst supports

T2 - Stability of the electron donors at different coordination sites of MgCl2

AU - Puhakka, Eini

AU - Pakkanen, Tuula

AU - Pakkanen, Tapani

N1 - Project code: K7SU00151

PY - 1997

Y1 - 1997

N2 - Ab initio methods were used to study the coordination of electron donors to the (110) and (101) surfaces of a MgCl2 support. The electron donors were alcohols, ketones, esters, and their model compounds. Examination of the interaction energies indicated that the alcohols bind more strongly to the five-coordinated magnesium atom on the (101) surface than to the four-coordinated magnesium atom on the (110) surface. This stability on the (101) surface can be explained in terms of hydrogen bonding between the complexed alcohol and a chloride ion of the surface. Like the alcohols, the esters form the most stable complexes on the (101) surface. In contrast, the ketones coordinate preferably to the (110) surface. The geometries of these coordinated electron donors can be predicted fairly reliably even with small model compounds. In the case of the alcohols, the coordination angle between the donor and the surface depends on the number of alcohols on the same magnesium atom.

AB - Ab initio methods were used to study the coordination of electron donors to the (110) and (101) surfaces of a MgCl2 support. The electron donors were alcohols, ketones, esters, and their model compounds. Examination of the interaction energies indicated that the alcohols bind more strongly to the five-coordinated magnesium atom on the (101) surface than to the four-coordinated magnesium atom on the (110) surface. This stability on the (101) surface can be explained in terms of hydrogen bonding between the complexed alcohol and a chloride ion of the surface. Like the alcohols, the esters form the most stable complexes on the (101) surface. In contrast, the ketones coordinate preferably to the (110) surface. The geometries of these coordinated electron donors can be predicted fairly reliably even with small model compounds. In the case of the alcohols, the coordination angle between the donor and the surface depends on the number of alcohols on the same magnesium atom.

U2 - 10.1021/jp963437v

DO - 10.1021/jp963437v

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EP - 6068

JO - Journal of Physical Chemistry A

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SN - 1089-5639

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