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

Subject Areas : Journal of Physical & Theoretical Chemistry

Fereshteh Naderi ¹ , Rahimeh Bagheri ² , Mohammad Yari ³

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Received: 2014-04-25 Accepted : 2014-04-25 Published : 2013-01-01

Keywords: Stability, Fluorine, Energy gap, Triplet state,

Abstract :

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / 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 speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMOLUMOs support the stability of the singlet statesinspite of their corresponding triplet states. The investigations reveal that F, Cl and Br stabilizesinglet states more than their corresponding triplet states. The reactivity of the species is discussed interms of nucleophilicity and electrophilicity. This detailed study offers new insights into thechemistry of these classes of carbenes / silylenes/ germylenes.