Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds

摘要: In the general framework concerning description and rationalization of behavior (weakening/strengthening) a bond polyatomic molecular system under experience an electric field, we have considered sigma bonds Cl–X H–X (where X = C, Si). The Pauling’s perspective for chemical bonding is adopted, corresponding ionic structures, responsible inside are examined by means recently developed poly electron population analysis. CH3Cl, SiH3Cl, CH4 SiH4 molecules as model systems, changes their induced field investigated full geometry optimizations in both HF MP2 levels. weights structures calculated basis interatomically nonorthogonal natural hybrid orbitals, which necessary to describe bonds. correlation these with length variations investigated, observed computational tendencies can be summarized following rule, heteronuclear Charge–Shift or covalent/Charge–Shift bond, non-negligible polarity: ‘if decreases (or increases) difference two principal then increases, respectively)’.