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Ti=NR vs Ti-R ' Functional Group Selectivity in Titanium Imido Alkyl Cations from a DFT Perspective

Abstract:

The reactions of Ti(NtBu)(Me3[9]aneN 3)Me+ (1) with a series of polar and nonpolar unsaturated organic substrates give different kinds of products, resulting either from cycloaddition to the Ti=N bond (PhCCH) or from insertion into the Ti-Me bond (PhCCPh, iPrNCNiPr, ethylene polymerization). DFT(B3PW91) calculations of the reaction pathways for cycloaddition and insertion on small model systems illustrate the basic electronic properties in terms of reaction site selectivity. In all cases the ...

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Publication status:
Published

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Publisher copy:
10.1021/om8007103

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
Journal:
ORGANOMETALLICS
Volume:
27
Issue:
23
Pages:
6111-6122
Publication date:
2008-12-08
DOI:
EISSN:
1520-6041
ISSN:
0276-7333
URN:
uuid:0d44604f-a32c-4572-9613-bb8f7637b953
Source identifiers:
51260
Local pid:
pubs:51260
Language:
English

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