Unusual η1 -Coordinated Alkyne and Alkene Complexes

Longfei Li; Mengxian Dong; Hua-Jie Zhu; Bin Peng; Yaoming Xie; Henry F Schaefer 3rd

doi:10.1002/chem.201903824

Unusual η¹ -Coordinated Alkyne and Alkene Complexes

Chemistry. 2019 Dec 5;25(68):15628-15633. doi: 10.1002/chem.201903824. Epub 2019 Nov 6.

Authors

Longfei Li^{1

2}, Mengxian Dong¹, Hua-Jie Zhu¹, Bin Peng^{3

2}, Yaoming Xie², Henry F Schaefer 3rd²

Affiliations

¹ Key Laboratory of Pharmaceutical Quality Control of Hebei Province, College of Pharmaceutical Sciences, Hebei University, Baoding, 071002, P. R. China.
² Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, 30602, USA.
³ MOE Key Laboratory of Theoretical Chemistry of the Environment, Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510006, P. R. China.

PMID: 31517412
DOI: 10.1002/chem.201903824

Abstract

This mechanistic study demonstrates that an unusual η¹ -coordinated alkyne complex is critical for the 1-pentyne 1,1-diboration reaction. The comparative studies suggest the "pull-push" antagonistic effect arising from Lewis acidity and steric congestion as the reason for the existence of η¹ -coordinated alkyne complexes. Analogous η¹ -coordinated alkene complexes are also predicted and seem to be promising for their application to the important olefin polymerization reaction.

Keywords: alkynes; complexes; density functional calculations; diboration reaction; η1-coordination.

Abstract

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