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Computational studies of organic transformations in molecular sieves

Sinclair, Phillip Edward; (1998) Computational studies of organic transformations in molecular sieves. Doctoral thesis (Ph.D), UCL (University College London). Green open access

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This thesis reports the quantum chemical study of organic transformations inside the pores of alumino- and titano-silicate molecular sieves. Specifically, we have studied the conversion of methanol to gasoline, the MTG process, in the pores of Bronsted acidic alumino-silicates and the epoxidation of alkenes with hydrogen peroxide inside the pores of titanosilicates. In all cases, the cluster approach to the description of the molecular sieve has been adopted. Our calculations have clearly indicated the strengths and weakness of both the quantum chemical techniques and the cluster approximation and have resulted in suggested mechanisms for both the conversion of methanol and the oxidation of ethene. In the former case, a carbene-like mechanism is suggested in agreement with that proposed by Hunter and Hutchings. In the latter case, a pathway proceeding through a TiIV (η2-00H) complex is proposed; the mechanism is able to rationalise all experimental observations concerning this catalytic process. A study of the nature and coordination state of TiIV centres in titanosilicates is also presented and it is noted that titanyl (Ti=0) groups may be present as labile species in the presence of protic solvents.

Type: Thesis (Doctoral)
Qualification: Ph.D
Title: Computational studies of organic transformations in molecular sieves
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Thesis digitised by ProQuest.
Keywords: Pure sciences; Titanosilicates
URI: https://discovery.ucl.ac.uk/id/eprint/10102833
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