dc.contributor.author | Heinz, H. | en |
dc.contributor.author | Suter, U. W. | en |
dc.contributor.author | Leontidis, Epameinondas | en |
dc.creator | Heinz, H. | en |
dc.creator | Suter, U. W. | en |
dc.creator | Leontidis, Epameinondas | en |
dc.date.accessioned | 2019-11-21T06:19:21Z | |
dc.date.available | 2019-11-21T06:19:21Z | |
dc.date.issued | 2001 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55549 | |
dc.description.abstract | A new approach is introduced for calculating the spectral shifts of the most bathochromic π → π * transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and liquid n-alkane matrixes was chosen, and all shifts were calculated relative to one well-defined solid-inclusion system. It was shown that a simple two-level treatment of the solute using Hückel theory yields spectral shifts in excellent agreement with experimental results for the most prominent inclusion sites of perylene in solid n-alkane surroundings and for the dilute solutions in liquid n-alkanes. The idea is general enough to be applied to any aromatic chromophore in a nonpolar solvent matrix. In contrast to earlier treatments, this approach is based on geometry- and environment-dependent polarizabilities, employs an r -4 dependence for the dispersion energy, and is conceptually very simple and computationally very efficient. | en |
dc.source | Journal of the American Chemical Society | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-0035861003&doi=10.1021%2fja010396u&partnerID=40&md5=88af0dc3b25f965c2a7e550944d7d361 | |
dc.subject | article | en |
dc.subject | Spectrum analysis | en |
dc.subject | molecular interaction | en |
dc.subject | phase transition | en |
dc.subject | Solvents | en |
dc.subject | aromatic compound | en |
dc.subject | Aromatic compounds | en |
dc.subject | Chromophores | en |
dc.subject | chromatophore | en |
dc.subject | Dispersion energy | en |
dc.subject | Paraffins | en |
dc.subject | polarization | en |
dc.title | Simple and accurate computations of solvatochromic shifts in π → π* transitions of aromatic chromophores | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1021/ja010396u | |
dc.description.volume | 123 | |
dc.description.issue | 45 | |
dc.description.startingpage | 11229 | |
dc.description.endingpage | 11236 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :19</p> | en |
dc.source.abbreviation | J.Am.Chem.Soc. | en |
dc.contributor.orcid | Leontidis, Epameinondas [0000-0003-4427-0398] | |
dc.gnosis.orcid | 0000-0003-4427-0398 | |