Unraveling the perturbation induced by Zn2+ and Hg2+ ions on the hydrogen bond patterns of liquid methanol

The perturbation induced by the Zn2+ and Hg2+ ions on the methanol hydrogen bond patterns has been investigated by means of Molecular dynamics simulations. The methanol structure in the ion second coordination shell has been found to be significantly altered by the presence of both ions, the structuring ability being larger for Zn2+. Remarkable modifications of the hydrogen bond structure and dynamics have been evidenced, and peculiar networks of hydrogen bonds have been highlighted where the methanol molecules act as a bridge between the ion first shell complex and the bulk solvent. © 2015 Elsevier B.V. All rights reserved.