Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1732-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1732-5 | ||
| 245 | 0 | 0 | |a Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics |h [Elektronische Daten] |c [Fernanda Bettanin, Tancredo de Carvalho Fontinelles, Cleiton Maciel, Luís Dias, Mauricio Coutinho-Neto, Paula Homem-de-Mello] |
| 520 | 3 | |a A detailed account for the dimer formation energetics is computed for two commonly used photosensitizers: metal-free phthalocyanine (Pc) and methylene blue (MB), a cationic phenothiazine. Gas-phase calculations were performed using the density functional theory augmented with dispersion corrections using both the dispersion-correcting atom-centred potentials and the D2/D3 methods. SCS-MP2/CBS results were also provided for comparison. Hydration free energies were determined using continuum methodologies: namely the conductor-like polarizable continuum model, the solvation model density and a reparametrized version of the polarizable continuum model. For methylene blue, the Langevin dipole model was also used. Our results showed that the nature of aggregation is remarkably different for these two molecules, being dispersion driven for Pc while solvent driven for MB. For water and ethanol our results are in good agreement with the experimental data available for MB. We also provide quantitative estimates to the popular explanation put out by Mukerjee and Ghosh more than 40years ago that aggregation arises from solvent entropic and inter-species enthalpic contributions. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Phenothiazine |2 nationallicence | |
| 690 | 7 | |a Phthalocyanine |2 nationallicence | |
| 690 | 7 | |a Aggregation |2 nationallicence | |
| 690 | 7 | |a π -Stacking |2 nationallicence | |
| 690 | 7 | |a Dispersion interactions |2 nationallicence | |
| 690 | 7 | |a Solvation effects |2 nationallicence | |
| 700 | 1 | |a Bettanin |D Fernanda |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | |
| 700 | 1 | |a de Carvalho Fontinelles |D Tancredo |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | |
| 700 | 1 | |a Maciel |D Cleiton |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | |
| 700 | 1 | |a Dias |D Luís |u Departamento de Química, FFCLRP, Universidade de São Paulo, Av. Bandeirantes, 3900, 14040-901, Ribeirão Preto, SP, Brazil |4 aut | |
| 700 | 1 | |a Coutinho-Neto |D Mauricio |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | |
| 700 | 1 | |a Homem-de-Mello |D Paula |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-11 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1732-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1732-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bettanin |D Fernanda |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a de Carvalho Fontinelles |D Tancredo |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Maciel |D Cleiton |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dias |D Luís |u Departamento de Química, FFCLRP, Universidade de São Paulo, Av. Bandeirantes, 3900, 14040-901, Ribeirão Preto, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Coutinho-Neto |D Mauricio |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Homem-de-Mello |D Paula |u ABCSim, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-11 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||