An ab initio study on the stability of isolated borata-alkene synthons

Cyraniak, Adrianna; Freza, Sylwia; Skurski, Piotr

doi:10.1016/j.chemphys.2022.111543

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Cited by 3 publications

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“…In other words, we can nearly use them directly in the syntheses. 18 The representative examples of such stable synthons are, for example, borata-alkene anions. The borata-alkene anions (H2CBR2)– are carbanionic synthons formally representing stabilized α-monoboryl carbanions.…”

Section: Introductionmentioning

confidence: 99%

“…The borata-alkene anions (H2CBR2)– are carbanionic synthons formally representing stabilized α-monoboryl carbanions. 19,20 We described the structures of the isolated negatively charged (H2CBR2)– (RH, CH 3 , C6H5, C6F5, Mes) systems (Mes = 2,4,6-trimethylphenyl) and characterized their electronic and thermodynamic stability 18 based on theoretical ab initio models (QCISD/aug-cc-pVTZ and MP2/aug-cc-pVDZ). The structurally smallest (H2CBH2)– synthon adopts a planar C 2v -symmetry equilibrium structure with the double bond connecting the carbon and boron atoms.…”

Section: Introductionmentioning

confidence: 99%

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