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Nucleophilic Addition to a Triple Bond; Preliminary ab initio study

✍ Scribed by Odile Eisenstein; Garry Procter; Jack D. Dunitz

Book ID
102250993
Publisher
John Wiley and Sons
Year
1978
Tongue
German
Weight
197 KB
Volume
61
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

Preliminary ab initio, calculations (minimal basis set STO‐3 G) suggest that the preferred direction of approach of a nucleophilic centre towards a CC triple bond makes an obtuse angle (∼120Β°) with this bond. The stereoelectronic requirements for nucleophilic addition to triple bonds and to ketones are thus rather similar.

πŸ“œ SIMILAR VOLUMES

Oxidative addition of the ethane CC bond
Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study
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## Abstract We have computed a state‐of‐the‐art benchmark potential energy surface (PES) for the archetypal oxidative addition of the ethane Cο£ΏC bond to the palladium atom and have used this to evaluate the performance of 24 popular density functionals, covering LDA, GGA, meta‐GGA, and hybrid densi