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Presti D, Labat F, Pedone A, et al. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. J Comput Chem. 2016;37(9):861-70doi: 10.1002/jcc.24282.
Presti, D., Labat, F., Pedone, A., Frisch, M. J., Hratchian, H. P., Ciofini, I., Cristina Menziani, M., & Adamo, C. (2016). Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. Journal of computational chemistry, 37(9), 861-70. https://doi.org/10.1002/jcc.24282
Presti, Davide, et al. "Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach." Journal of computational chemistry vol. 37,9 (2016): 861-70. doi: https://doi.org/10.1002/jcc.24282
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. J Comput Chem. 2016 Apr 05;37(9):861-70. doi: 10.1002/jcc.24282. Epub 2016 Jan 05. PMID: 26919703.
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J Comput Chem. 2016 Apr 05;37(9):861-70. doi: 10.1002/jcc.24282. Epub 2016 Jan 05.

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.

Journal of computational chemistry

Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J Frisch, Hrant P Hratchian, Ilaria Ciofini, Maria Cristina Menziani, Carlo Adamo

Affiliations

  1. Dipartimento Di Scienze Chimiche e Geologiche, Università di Modena e Reggio-Emilia, via G. Campi 103, Modena, I-41125, Italy.
  2. Institut de Recherche de Chimie Paris, CNRS Chimie ParisTech, 11 Rue P. et M. Curie, F-75005, Paris, France.
  3. Gaussian Inc., 340 Quinnipiac Str., Bldg. 40, Wallingford, Connecticut, 06492.
  4. Chemistry and Chemical Biology, University of California, Merced, California, 95343.
  5. Institut Universitaire de France, 103 Boulevard Saint Michel, Paris, F-75005, France.

PMID: 26919703 DOI: 10.1002/jcc.24282

Abstract

A new computational protocol relying on the use of electrostatic embedding, derived from QM/QM' ONIOM calculations, to simulate the effect of the crystalline environment on the emission spectra of molecular crystals is here applied to the β-form of salicylidene aniline (SA). The first singlet excited states (S1 ) of the SA cis-keto and trans-keto conformers, surrounded by a cluster of other molecules representing the crystalline structure, were optimized by using a QM/QM' ONIOM approach with and without electronic embedding. The model system consisting of the central salicylidene aniline molecule was treated at the DFT level by using either the B3LYP, PBE0, or the CAM-B3LYP functional, whereas the real system was treated at the HF level. The CAM-B3LYP/HF level of theory provides emission energies in good agreement with experiment with differences of -20/-32 nm (cis-keto form) and -8/-14 nm (trans-keto form), respectively, whereas notably larger differences are obtained using global hybrids. Though such differences on the optical properties arise from the density functional choice, the contribution of the electronic embedding is rather independent of the functional used. This plays in favor of a more general applicability of the present protocol to other crystalline molecular systems.

© 2016 Wiley Periodicals, Inc.

Keywords: DFT; ONIOM QM/QM’; TD-DFT; molecular crystals; photophysics

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