| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Champagne, Benoît
University of Namur
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2019The Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrinscitations
- 2017Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid statecitations
- 2015Fluorination as an effective tool to increase the open-circuit voltage and charge carrier mobility of organic solar cells based on poly(cyclopenta[2,1-b:3,4-b′]dithiophene-alt-quinoxaline) copolymerscitations
- 2015N-acyl-dithieno[3,2-b2',3'-d]pyrrole-based low bandgap copolymers affording improved open-circuit voltages and efficiencies in polymer solar cellscitations
- 2014Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2′,3′-d]pyrrole N-acylationcitations
- 2014Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2 ',3 '-d]pyrrole N-acylationcitations
- 2008Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligandscitations
- 2004Multichromophoric dendrimers as single-photon sources:A single-molecule studycitations
- 2003Analytic ab initio determination of the elastic modulus in stereoregular polymers:Analytical integral derivatives, long-range effects, implementation, and examplescitations
- 2002Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systemscitations
- 2000Unrestricted Hartree-Fock band structure calculations for polymers:Application to a cross-talk systemcitations
Places of action
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article
Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state
Abstract
<p>The geometrical structures of salicylideneaniline (anil) molecular switches in the solid state have been determined using periodic structure calculations and a variety of density functional theory (DFT) exchange-correlation (XC) functionals, of which several have been tuned for the solid state. The first target was on predicting the unit cell and intramolecular geometrical parameters for three anil derivatives, i.e., the (E)-2-methoxy-6-(pyridine-3-yliminomethyl)phenol (PYV3) and N-(5-chloro-2-hydroxybenzylidene)-aniline (HC) crystals, where the enol (E) form is dominant in the crystalline state at low temperature (∼100 K), and the N-(5-chloro-2-hydroxybenzylidene)-hydroxyaniline (POC) crystal, which is mostly composed of the keto (K) form. The best performance for the unit cell parameters, in comparison with single-crystal X-ray diffraction (XRD) data, is achieved with XC functionals developed for the solid state (PBEsol and PBEsol0) as well as with ωB97X. On the other hand, the differences between the functionals are much smaller when considering the bond lengths and the valence angles so that the deviations with respect to XRD data in the bond length alternations of the key O-C=C-C=N-C (or O=C-C=C-N-C) π-conjugated segment are smaller than 0.02 Å for PBEsol0 and ωB97X. Similar trends are observed for the two polymorphic cocrystals of PYV3 with fumaric or succinic acid. The second target was the characterization of the variations of energy and structural parameters when switching between the enol and keto forms. All XC functionals predict that PYV3 presents a larger ΔE<sub>KE</sub> value than HC, and as expected, both are larger than for POC. Still, only hybrid functionals correctly predict which form is the most stable in the crystalline state. Then, the bond length changes in the O-C=C-C=N-C (or O=C-C=C-N-C) π-conjugated segment that occur upon enol to keto transformation are similarly predicted by all functionals and are consistent with the reversal of the single/double bonds pattern. (Graph Presented).</p>