Premium
Dissociation Energy Computations for Saline Bonds Implied in Interactions Mediated by Peptidoglicans
Author(s) -
Muntean Simona,
Kurunczi Ludovic,
Bologa Cristian,
Ilia Gheorghe,
Simon Zeno
Publication year - 2006
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200650326
Subject(s) - dissociation (chemistry) , bond dissociation energy , hydration energy , chemistry , ion , computational chemistry , thermodynamics , physics , organic chemistry
Summary: Dissociation energy and hydration energy calculations, in water solution, are presented for saline bonds mediated by Ca 2+ and Mg 2+ ions with Brőnstedt type bases (COO, OSO 3 , OH). A computationally intensive method, Polarisable Continuum Model (PCM) using 6‐31G * basis set, was applied. Hydration energies were computed by various methods, as well as dissociation energies of some L 2 M complexes. L 2 Ca complexes result as more stable against dissociation than L 2 Mg complexes. Hydration energy calculation results, for some of the methods, here used, seem rather reliable as compared to experimental results.