C halcogen -Chalcogen Interaction; an Electron Density An alysis

In the p ast decade, the Theory of Atoms in Molecules became w idely recognized for it’s utility in the analysis of chemical bonding. Based on Pr ofessor Bad er’s Opinion , existence of a bond path (BP) between a pair of atoms, is regarded a s the adequate condition for existen ce of a chemical bond between th em [۱]. Th us, can we say that e xistence of a BP alwa ys indicates a bonding Interaction? The answer to this question perhaps is clear for known bon ds including ionic, wan der waals and Hydrogen bonds. Su rely BP is a strong and u seful concept to describe the form ation of these kinds of bond, but this is not the whole story. On the other hand, Cioslowski and co-workers claimed th at the exist ence of a BP between a pair of atom s should be interpreted as either bo nding or nonbonding, attractive or repulsive interaction [۲].Methods :Using the G۰۳ program package, structures were fully optimized at MP۲ theory level with ۶-۳۱۱++G( d,p) ۶d ba sis functio ns. We an alyzed the bonding ch aracteristics by Bader’s “Quantu m Theory of Atoms in M olecules” (QTAIM).

کلیدواژه ها:

Chemical bond ، Ch alcogen-Cha lcogen Inte raction ، QT AIM ، IQA.