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Ab initio studies on the Ziegler–Natta catalytic process
Author(s) -
Novaro O.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420437
Subject(s) - physisorption , natta , catalysis , quantum chemical , chemisorption , polymerization , chemistry , computational chemistry , ab initio , work (physics) , process (computing) , thermodynamics , organic chemistry , physics , polymer , molecule , computer science , operating system
Abstract A survey of the development of the application of quantum chemical techniques to Ziegler–Natta polymerization starting from the pioneering work of Clementi and co‐workers is presented. In the latter, the role of the catalyst was elucidated, a feasible reaction pathway was proposed, and several properties of the catalyzed reaction (heats of formation, activation barriers, physisorption and chemisorption energies, etc.) were obtained without semiempirical approximations. Furthermore, a few proposals for enhancing catalytic activity for the oligomerization process proved to be of great practical value and led to several patents. This turns out to be a good example of the usefulness of the computational techniques to provide intense interactions between theoretical and applied chemistry.