First reported correlation between the calculated gas-phase proton macroaffinities of some metal complexes with their measured formation constants in solution: Zn(II) complexes of a series of tripodal aliphatic tetraamines

Sadegh Salehzadeh; Mehdi Bayat; Michael D Ward

doi:10.1021/jp709603r

First reported correlation between the calculated gas-phase proton macroaffinities of some metal complexes with their measured formation constants in solution: Zn(II) complexes of a series of tripodal aliphatic tetraamines

J Phys Chem A. 2008 May 1;112(17):4090-4. doi: 10.1021/jp709603r. Epub 2008 Mar 19.

Authors

Sadegh Salehzadeh¹, Mehdi Bayat, Michael D Ward

Affiliation

¹ Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran. saleh@basu.ac.ir

PMID: 18348546
DOI: 10.1021/jp709603r

Abstract

A theoretical study on the first protonation step of a series of metal complexes with the general formula {M(N[(CH2)nNH2][(CH2)mNH2][(CH2)pNH2])2+} (n = m = p = 2, tren; n = 3, m = p = 2, pee; n = m = 3, p = 2, ppe; n = m = p = 3, tpt; n = 2, m = 3, p = 4, epb; and n = m = 3, p = 4, ppb; and M = Zn2+) was reported using both the Hartree-Fock and DFT (B3LYP) levels of theory. For the first time, two kinds of our recently published definitions for gas-phase proton affinities of polybasic ligands, proton microaffinity and proton macroaffinity, were extended to their metal complexes. There is a good correlation between the calculated gas-phase proton macroaffinities and the corresponding formation constants in solution.