scholarly journals Computational study on 1,3-disilacyclobutane-1,3-diylidene disilylenes: A synthetic strategy for cis -bent disilenes

2017 ◽  
Vol 30 (9) ◽  
pp. e3724 ◽  
Author(s):  
Yoshiki Fujita ◽  
Manabu Abe
Keyword(s):  
Computational Study ◽  
Synthetic Strategy

A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study

2015 ◽  
Vol 17 (32) ◽  
pp. 20522-20529 ◽  
Author(s):  
Luigi Cigarini ◽  
Davide Vanossi ◽  
Federica Bondioli ◽  
Claudio Fontanesi
Keyword(s):  
Benzyl Alcohol ◽  
Computational Study ◽  
Early Stage ◽  
Reaction Coordinate ◽  
Dynamic Reaction ◽  
Synthetic Strategy

The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory.

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