EnglishWe investigated the hydration properties of the cyanin dye molecule in the ionic flavylium configuration, through massive classical (force field) and ab initio (Car-Parrinello) molecular dynamics simulations at room temperature. Classical and quantum mechanical results coherently describe the structure of the first solvation shell. We discuss the hydrophobicity/hydrophilicity of the molecule in terms of attractive lateral hydroxyl-water and repulsive carbon pi-water interactions. The analysis of the electronic structure shows a net polarization and a molecular orbital redistribution induced by the polar solvent on the intrinsic (gas phase) properties of the dye. Changing the properties of the molecule, the hydration effects should be carefully taken into account in the further interactions of cyanin with the external environment.
Hydration of cyanin dyes / A., Calzolari; S., Monti; Ruini, Alice; A., Catellani. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - ELETTRONICO. - 132(2010), pp. 114304-114312.
| Data di pubblicazione: | 2010 |
| Titolo: | Hydration of cyanin dyes |
| Autore/i: | A., Calzolari; S., Monti; Ruini, Alice; A., Catellani |
| Autore/i UNIMORE: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.3352380 |
| Rivista: | |
| Volume: | 132 |
| Pagina iniziale: | 114304 |
| Pagina finale: | 114312 |
| Codice identificativo ISI: | WOS:000275825500025 |
| Codice identificativo Scopus: | 2-s2.0-77949673088 |
| Codice identificativo Pubmed: | 20331294 |
| Citazione: | Hydration of cyanin dyes / A., Calzolari; S., Monti; Ruini, Alice; A., Catellani. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - ELETTRONICO. - 132(2010), pp. 114304-114312. |
| Tipologia | Articolo su rivista |
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