caa a22 4500 605487588 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1754-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1754-z Negative solvatochromism of push-pull biphenyl compounds: a theoretical study [Elektronische Daten] [Suci Meng, Stefano Caprasecca, Ciro Guido, Sandro Jurinovich, Benedetta Mennucci] 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. Springer-Verlag Berlin Heidelberg, 2015 Hypsochromic shift nationallicence Zwitterionic compounds nationallicence Solvation model nationallicence TD-DFT nationallicence Molecular dynamics nationallicence QM/MM nationallicence Meng Suci School of Chemistry and Chemical Engineering, Jiangsu University, 212013, Zhenjiang, People's Republic of China aut Caprasecca Stefano Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut Guido Ciro Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut Jurinovich Sandro Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut Mennucci Benedetta Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-10 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1754-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1754-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Meng Suci School of Chemistry and Chemical Engineering, Jiangsu University, 212013, Zhenjiang, People's Republic of China aut NATIONALLICENCE 700 1- Caprasecca Stefano Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut NATIONALLICENCE 700 1- Guido Ciro Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut NATIONALLICENCE 700 1- Jurinovich Sandro Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut NATIONALLICENCE 700 1- Mennucci Benedetta Department of Chemistry, University of Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-10 1432-881X 134:12<1 2015 134 214