Interaction of Elemental Mercury with a Diverse Series of π-Organic Substrates Probed by Computational Methods: Is Mercury Fixation Possible?

摘要: A multitude of electronic structure computational methods has been employed to study the intermolecular adducts formed upon interaction elemental mercury, Hg0, with benzene and substituted benzenes general formula [Hg(η6-1,3,5-C3H3R3)], where R is either an electron donor substituent, such as −NH2, −OH, −SH, −NH(COCH3), −C≡CH, −S(CH3), −C═CH2, −CH3, −N(CH3)3, −O(CH3)3 or acceptor −COOH, −NO2, −CHO, −CO(CH3), −CN, −SO2H, −CF3, −C(CO)(NH2), −Cl, −F, −C(CO)Cl. In addition, a set neutral negatively charged octupolar molecules, alternating groups in 1,3,5 2,4,6 positions ring, have included this study. The estimated energies Hg0 these systems range from −2.6 −13.7 kcal/mol. interplay electrostatic, dispersion forces covalent components constitute Hg0···π-organic substrate interactions. [Hg(η6-1,3,5-C3H3R3)] e...