Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts

Raffaele Credendino; Dario Liguori; Giampiero Morini; Luigi Cavallo

doi:10.1021/jp501390e

Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts

Raffaele Credendino, Dario Liguori, Giampiero Morini, Luigi Cavallo

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Abstract

In this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. © 2014 American Chemical Society.

Original language	English (US)
Pages (from-to)	8050-8058
Number of pages	9
Journal	The Journal of Physical Chemistry C
Volume	118
Issue number	15
DOIs	https://doi.org/10.1021/jp501390e
State	Published - Apr 7 2014

ASJC Scopus subject areas

Surfaces, Coatings and Films
Energy(all)
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

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title = "Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts",

abstract = "In this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. {\textcopyright} 2014 American Chemical Society.",

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T1 - Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts

AU - Credendino, Raffaele

AU - Liguori, Dario

AU - Morini, Giampiero

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2014/4/7

Y1 - 2014/4/7

N2 - In this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. © 2014 American Chemical Society.

AB - In this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. © 2014 American Chemical Society.

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DO - 10.1021/jp501390e

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VL - 118

SP - 8050

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JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 15

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Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts

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