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dc.contributor.author
Valdo, Ana Karoline Silva Mendanha
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Da Silva, Cameron Capeletti
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Maia, Lauro June Queiroz
dc.contributor.author
Sarotti, Ariel Marcelo
dc.contributor.author
Martins, Felipe T.
dc.date.available
2018-07-26T23:42:22Z
dc.date.issued
2017-01
dc.identifier.citation
Valdo, Ana Karoline Silva Mendanha; Da Silva, Cameron Capeletti; Maia, Lauro June Queiroz; Sarotti, Ariel Marcelo; Martins, Felipe T.; Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene; Royal Society of Chemistry; CrystEngComm; 19; 2; 1-2017; 346-354
dc.identifier.issn
1466-8033
dc.identifier.uri
http://hdl.handle.net/11336/53276
dc.description.abstract
Here we have prepared a dihydrochloride salt dihydrate of the well-known trans-1,2-bis(4-pyridyl)ethene (BPE) featuring both photoluminescent and nonlinear optical properties. In its triclinic lattice (space group P1), BPE cations are stacked face-to-tail through π⋯π interactions between the spacer double-bonded carbons and the protonated pyridyl ring, with a slippage of 3.45 Å always towards the same direction, which is common in other NLO crystals. The existence of inversion symmetry was suggested in its crystal structure, which was ruled out by the SHG emission centred at 487 nm upon excitation at 974 nm. While the fully optimized single molecule of the divalent BPE cation in the gas phase had almost null μ, βtot, βCT and βvec values calculated at the CAM-B3LYP/NLO-V//B3LYP/6-31G* level of theory, these values differed from zero in the crystal conformation. More interestingly, a ca. 4-fold increase in βtot, α and μ was observed for the π⋯π stacked four-molecules as found in its crystal structure. Lastly, this BPE material presents high photoluminescence emission centred at 425 nm under excitation at 366 nm, being therefore a multifunctional optical crystal form.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Second Harmonic Generation
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Photoluminiscence
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Non Linear Optics
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-07-26T14:01:30Z
dc.journal.volume
19
dc.journal.number
2
dc.journal.pagination
346-354
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Valdo, Ana Karoline Silva Mendanha. Universidade Federal de Goiás; Brasil
dc.description.fil
Fil: Da Silva, Cameron Capeletti. Universidade Federal de Goiás; Brasil
dc.description.fil
Fil: Maia, Lauro June Queiroz. Universidade Federal de Goiás; Brasil
dc.description.fil
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
dc.description.fil
Fil: Martins, Felipe T.. Universidade Federal de Goiás; Brasil
dc.journal.title
CrystEngComm
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1039/C6CE02229D
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CE/C6CE02229D#!divAbstract
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