Th eoretical S tudy on the Nature of CŁC B ond in R ۳E-CŁC-ER۳ (E=C, Si; 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 investigate the effect of substituents on the natu re, interaction energy v alues and bond order o f the CŁC bond in mo lecules with general f ormula R۳E-CŁC-ER۳ where E=C, Si and R=H, F, Cl. It is evident that variation of E atoms a nd R substitutes affects both the interaction ene rgy values and bond or ders in the C ŁC bonds i n the present molecules.

کلیدواژه ها:

The oretical Stu dy ، Bonding analysis ، Interaction energy ، NBO Analysis ، Bond Order ، the Nature of Bond.