Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
| Autor: | Aymeric Blondel, Denis Jacquemin, Benedetta Mennucci, Siwar Chibani, Adèle D. Laurent |
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| Přispěvatelé: | Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Dipartimento di Chimica e Chimica Industriale, University of Pisa - Università di Pisa |
| Rok vydání: | 2014 |
| Předmět: |
010304 chemical physics
Continuum (measurement) Chemistry Solvation Chromophore 010402 general chemistry 01 natural sciences Polarizable continuum model 0104 chemical sciences Computer Science Applications Gas phase [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Excited state 0103 physical sciences Molecule Density functional theory Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (5), pp.1848-1851. ⟨10.1021/ct5001507⟩ |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/ct5001507 |
| Popis: | International audience; The theoretical determination of excited-state structures remains an active field of research, as these data are hardly accessible by experimental approaches. In this contribution, we investigate excited-state geometries obtained with Time-Dependent Density Functional Theory, using both linear-response and, for the first time, corrected linear-response approaches of the Polarizable Continuum Model. Several chromophores representative of key dye families are used. In most cases, the corrected linear-response approach provides bond distances in between the gas and linear-response data, the latter model providing larger medium-induced structural changes than the corrected linear-response model. However, in a few cases, the solvation effects predicted by the two continuum approaches present opposite directions compared to the gas phase reference. |
| Databáze: | OpenAIRE |
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