TY - JOUR
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.
UR - http://hdl.handle.net/10754/563501
UR - https://pubs.acs.org/doi/10.1021/jp501390e
UR - http://www.scopus.com/inward/record.url?scp=84898969526&partnerID=8YFLogxK
U2 - 10.1021/jp501390e
DO - 10.1021/jp501390e
M3 - Article
VL - 118
SP - 8050
EP - 8058
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 15
ER -