Different substituted phenyl carbenes / silylenes/ germylenes: a survey of stability

Document Type : Research Paper

Authors

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Abstract

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenyl
carbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**
//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above species
increase through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet states
inspite of their corresponding triplet states. The investigations reveal that F, Cl and Br stabilize
singlet states more than their corresponding triplet states. The reactivity of the species is discussed in
terms of nucleophilicity and electrophilicity. This detailed study offers new insights into the
chemistry of these classes of carbenes / silylenes/ germylenes.

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