On the effect of substituents on t he Natur e of the C ŁC Bond i n R۳E-CŁC-ER۳ (E=Pb; R =H, F, Cl) compounds

Carbon-carbon d ouble and triple bonds have playe d an important role i n many ¿elds of chemistry. For many years, the synthesis of double an d triple bonds between heavier Group ۱۴ elements has attracted special interest in m ain group c hemistry [۱]. Since the ¿rst isolation of a stable disilene (R ۲-Si=Si-R۲) in ۱۹۸۱, a variety of sy nthetic meth ods have be en develop ed for the silicon and germanium analogues of alkenes [۲]. In contrast to the remarkable progress in doubl y bonded compounds, no stable compound fe aturing triple bonding between h eavier Group ۱۴ elements is kno wn up to n ow [۳] despite great interest. T hus, it has been theoretically inves tigated whether the alkynes and heavier analogues of them are synthetically accessible and isolated in a stable form, b y providing insight into the nature of triple bon ding. In this work, we i nvestigate th e effect of s ubstituents on the nature and bond order of the CŁC bond in molecules with gene ral formula R۳E-CŁC-ER۳ where E=Pb and R=H, F, Cl. It is eviden t that variation of both E atoms and R substi tutes can be influence on the inter action energ y values and bond order s in the CŁC bonds in foresaid molecules.

کلیدواژه ها:

DFT Study ، Bon ding analysis ، Interaction energy ، N BO Analysis ، Bond Order ، the Na ture of Bond.