Mechanism of the anionic Wittig rearrangement. An ab initio theoretical study

Journal of Organic Chemistry

Volumn 63, Issue 26, 1998, Pages 9756-9762

  Antoniotti, Paola ^a   Tonachini, Glauco ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL BINDING; CHEMICAL REACTION; GAS; MOLECULAR INTERACTION; POLYMERIZATION;

EID: 0032567292     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo981302a     Document Type: Article

References (52)

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51. The importance of diffuse sp functions was explored by determining structure 3b with the 6-31G(d) and 6-31+G(d) basis sets. The geometrical parameters (Figure 3), the electron distribution, and wave function features do not show significant variations.
52. To define this feature, a "fanlike" map was constructed by optimizing, for some chosen of COC and R values, all other geometrical parameters. This probed a tjortion of the homolytic surface (COLi = 82-89°; Li-C = 2.32-2.41 Å), as well as the heterolytic, which is below the previous one (Li-C = 2.00 A; COLi = 156-175°). In the COLi = 110° case, the force along COLi changes sign (from negative to positive).