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- aggregation classification "A1".
- aggregation creator person.
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- aggregation creator person.
- aggregation date "2009".
- aggregation hasFormat 484267.bibtex.
- aggregation hasFormat 484267.csv.
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- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation publisher "AMER CHEMICAL SOC".
- aggregation subject "Science General".
- aggregation title "A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions".
- aggregation abstract "Metalated 3-halo-1-azaallylic anions are important building blocks for the preparation of a wide variety of heterocyclic and highly functionalized compounds. A theoretical description of the structural properties of halogenated 1-azaallylic anions in vacuo and in tetrahydrofuran (THF) solution is presented to gain insight into their reactivity behavior. The configurational flexibility of fluorinated and chlorinated 1-azaallylic anions is examined, and it is shown that these anions have far less configurational flexibility as compared with nonhalogenated analogues, with a strong preference to occur as Z/anti isomers. In addition. the driving force for transmetalation, that is, the replacement of the lithium cations with K+, Cu+, ZnCl+, CuCl+, or MgBr+ is studied. To obtain reliable results, the structures were modeled in THF using the combined implicit/explicit solvent approach resulting in different coordination numbers for lithium in the Z/anti and E/anti isomers. Calculations on dimerization energies show that coordination with THF is energetically preferred over aggregation.".
- aggregation authorList BK730185.
- aggregation endPage "6380".
- aggregation issue "22".
- aggregation startPage "6375".
- aggregation volume "113".
- aggregation isDescribedBy 484267.
- aggregation similarTo jp811317y.
- aggregation similarTo LU-484267.