Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416793 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
Density functional theory (DFT) and ab initio (Hartree-Fock) calculations employing the 6-31Gââ basis set were used to determine gas-phase proton microaffinities (PAn,i) of five linear tetraamines with general formula NH2(CH2)2NH(CH2)nNH(CH2)2NH2 (where n = 2, 3, 4, 5 and 6). The corresponding proton macroaffinities (PA¯n) were calculated according to our recently established method with and without considering Boltzmann distribution of microspecies. The results showed that there are good correlations between the calculated proton macroaffinities, PA¯n, and proton overallaffinities, log PA¯ov, of these tetraamines in the gas phase with corresponding protonation macroconstants, log Kn, and overall protonation constants, logβ4, in solution, respectively.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sadegh Salehzadeh, Yasin Gholi ee, Mehdi Bayat,