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Cover Image, Volume 36, Issue 11
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23908
Subject(s) - allene , cover (algebra) , computer science , citation , front cover , olefin metathesis , chemistry , catalysis , metathesis , library science , organic chemistry , engineering , mechanical engineering , polymer , polymerization
Can allenes and their derivatives perform as efficient leaving groups in catalysis processes? This is the question addressed on page 795 (DOI: 10.1002/jcc.23855 ) by Nishamol Kuriakose and Kumar Vanka. Specifically, the possibility of these interesting compounds acting as leaving groups in the case of olefin metathesis with the Grubbs catalyst is explored. The investigation is performed with high level quantum chemical calculations using density functional theory (DFT). The results for a range of different allene and substituted allene cases indicate that these compounds would be better by several orders of magnitude in comparison to currently employed leaving groups. This interesting result showcases the potential of this important new class of compounds.

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