caa a22 4500 605487596 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1753-0 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1753-0 Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes [Elektronische Daten] [Vincenzo Barone, Malgorzata Biczysko, Camille Latouche, Andrea Pasti] A cost-effective, robust and reliable computational strategy is applied to simulate peak positions and band shapes of UV-Vis spectra together with the dye colours perceived by human eyes. The features of our virtual multifrequency spectrometer (VMS) relevant to this topic are sketched with special focus on the selection of density functional, vibronic model and solvent description. Furthermore, the new VMS-draw graphical user interface is employed for user-friendly pre- and post-processing of the computed data. The family of indigo dyes is used as case study in view of their continued use in the field of cultural heritage, together with new promising applications for photonics and sustainable energy. After assessment of different simplified models employed in previous studies, the role of several substituents and of dimerization in tuning the colour and spectral features are analysed in detail by means of both accurate computations and interpretative models. The results are in remarkable agreement with experiment and allow to rationalize the behaviour of this class of dyes. Springer-Verlag Berlin Heidelberg, 2015 Indigoids nationallicence Quantum mechanical calculations nationallicence TD-DFT nationallicence Electronic spectra line shapes nationallicence Barone Vincenzo Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut Biczysko Malgorzata International Center of Quantum and Molecular Structures, Physics Department, Shanghai University, 99 Shangda Road, 200444, Shanghai, China aut Latouche Camille Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut Pasti Andrea Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-14 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1753-0 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/s00214-015-1753-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Barone Vincenzo Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut NATIONALLICENCE 700 1- Biczysko Malgorzata International Center of Quantum and Molecular Structures, Physics Department, Shanghai University, 99 Shangda Road, 200444, Shanghai, China aut NATIONALLICENCE 700 1- Latouche Camille Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut NATIONALLICENCE 700 1- Pasti Andrea Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-14 1432-881X 134:12<1 2015 134 214