Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties
dc.contributor.author
dc.date.accessioned
2019-05-07T10:42:27Z
dc.date.available
2019-05-07T10:42:27Z
dc.date.issued
2017-08-10
dc.identifier.issn
1932-7447
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dc.description.abstract
The macrocyclic ring of expanded porphyrins presents a conformational versatility that leads to original structural motifs and generates unique Hückel-to-Möbius topological switches. These systems can act as optoelectronic materials, and their range of applicability depends on the high values of the nonlinear optical properties (NLOPs) and the large differences between the Hückel and Möbius structures. With the aim to design new topological switches with the optimum NLOPs, we have performed a DFT computational study on the effect of three different geometric and electronic factors of the meso-substituents: (i) their electron-withdrawing and -releasing character; (ii) their distribution along the porphyrin ring; and (iii) the length of the conjugation path. In this work, we report the electronic and vibrational contributions to static and dynamic NLOPs of the Hückel and Möbius conformations of 18 meso-substituted [28]-hexaphyrins. These systems can achieve first and second hyperpolarizability values around 1 × 10^5 and 2 × 10^7 au, respectively, and differences between the Möbius and Hückel conformations around 4 × 10^4 and 5 × 10^6 au, respectively. From our results, we conclude that efficient NLOP topological switches can be obtained from push-pull porphyrins with a π-conjugated spacer and strong electron-withdrawing and -releasing groups located on opposite sides of the skeleton ring
dc.description.sponsorship
Financial support was provided by the Ministerio de Economía y Competitividad (MINECO) of Spain and FEDER (projects CTQ2016-80375-P and CTQ2014-52525-P) and the Generalitat de Catalunya (Grant
2014SGR139)
dc.format.extent
10 p.
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
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Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.7b05900
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© Journal of Physical Chemistry C, 2017, vol. 121, núm. 35, p. 19348-19357
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Torrent Sucarrat, Miquel Navarro, Sara Marcos, Enrique Anglada, Josep M. Luis Luis, Josep Maria 2017 Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties Journal of Physical Chemistry C 121 35 19348 19357
dc.title
Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
028404
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1932-7455