Co mputational Study o n the interaction b etween B۱۲H۱۲۲- and Ca(C۶H۶ )۲۲+.

Supramolecular chemistry, the chemistry of non-covalent inte ractions, is a highly active interdisciplinary field with important implications in biolo gy, chemistry, physicsand engin eering[۱,۲]. It is well k nown, that n on-covalent interactions (anion…ʌ, lone pair( lp)–ʌ, C–H… ʌ, cation… ʌ, ʌ–ʌ, “conventional ” and ‘‘non-conventional” H-bonds) have attr acted consid erable atten tion [۳] sin ce they play a pivotal role in various biological and chemical system s. Among these weak interactions, the C–H…ʌ interaction is consider ed as one of weak hydrogen bonds, in which the C–H a nd ʌ-system acts as a soft acid and a soft base, respectively. The C–H…ʌ interaction h as particul ar importancein influ encing mol ecular recog nition, conformational preferenc e, biological processes, and t he structure of biomacromolecul es[۴]. On the other hand, it can be similar interaction s between B–H functions in boran hydrids (or in carborans) and ʌ-cation/anion systems at first sight. How ever, there are some difference between the C –H…ʌ and B–H…ʌ i nteractions, as regards to the electr onegativity of carbon is more than the boron atom. So far, interaction between B–H functions in B۱۲H۱۲۲- and ʌ sy stem in Ca(C۶H۶)۲۲+ ha s not investigated. In t his computational work, the latter i nteractions and their lik eness with C–H…ʌ(cation/anion) interactions have been investigated.

کلیدواژه ها:

Theoretical Stud y ، Boran Hydrids ، non-covalent interactions ، NB O Analysis