Negative solvatochromism of push-pull biphenyl compounds: a theoretical study
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1754-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1754-z | ||
| 245 | 0 | 0 | |a Negative solvatochromism of push-pull biphenyl compounds: a theoretical study |h [Elektronische Daten] |c [Suci Meng, Stefano Caprasecca, Ciro Guido, Sandro Jurinovich, Benedetta Mennucci] |
| 520 | 3 | |a We have investigated the negative solvatochromism observed for 4-(phenyloxido)-N-methylpyridinium in solvents of varying polarity using a hierarchy of solvation models (continuum, discrete, and mixed) combined with a (TD)DFT description. Overall, the significant hypsochromic shift measured in the experiments is reproduced qualitatively and quantitatively through calculations. More in detail, the role played by the solvent in tuning the spectral properties of POMP has been correlated with geometrical and electronic effects, and the π-π aggregation effects of POMP have been shown to be important in solvents of low and medium polarity. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Hypsochromic shift |2 nationallicence | |
| 690 | 7 | |a Zwitterionic compounds |2 nationallicence | |
| 690 | 7 | |a Solvation model |2 nationallicence | |
| 690 | 7 | |a TD-DFT |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics |2 nationallicence | |
| 690 | 7 | |a QM/MM |2 nationallicence | |
| 700 | 1 | |a Meng |D Suci |u School of Chemistry and Chemical Engineering, Jiangsu University, 212013, Zhenjiang, People's Republic of China |4 aut | |
| 700 | 1 | |a Caprasecca |D Stefano |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | |
| 700 | 1 | |a Guido |D Ciro |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | |
| 700 | 1 | |a Jurinovich |D Sandro |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | |
| 700 | 1 | |a Mennucci |D Benedetta |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-10 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1754-z |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/s00214-015-1754-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Meng |D Suci |u School of Chemistry and Chemical Engineering, Jiangsu University, 212013, Zhenjiang, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Caprasecca |D Stefano |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guido |D Ciro |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jurinovich |D Sandro |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mennucci |D Benedetta |u Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-10 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||