Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/27120
DC Field | Value | Language |
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dc.contributor.author | Silva, Pedro S. Pereira | - |
dc.contributor.author | Ouazzani, Hasnaa El | - |
dc.contributor.author | Pranaitis, Mindaugas | - |
dc.contributor.author | Silva, Manuela Ramos | - |
dc.contributor.author | Arranja, Cláudia T. | - |
dc.contributor.author | Sobral, Abílio J. F. N. | - |
dc.contributor.author | Sahraoui, Bouchta | - |
dc.contributor.author | Paixão, José A. | - |
dc.date.accessioned | 2014-09-30T10:21:48Z | - |
dc.date.available | 2014-09-30T10:21:48Z | - |
dc.date.issued | 2014-01-15 | - |
dc.identifier.citation | SILVA, Pedro S. Pereira [et al.] - Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate. "Chemical Physics". ISSN 0301-0104. Vol. 428 (2014) p. 67-74 | por |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | https://hdl.handle.net/10316/27120 | - |
dc.description.abstract | A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental. | por |
dc.language.iso | eng | por |
dc.publisher | Elsevier | por |
dc.rights | openAccess | por |
dc.subject | Single crystal X-ray diffraction | por |
dc.subject | Nonlinear optics | por |
dc.subject | Maker fringes | por |
dc.subject | SHG | por |
dc.subject | THG | por |
dc.subject | Ab initio calculations | por |
dc.subject | DFT | por |
dc.subject | MP2 | por |
dc.subject | Local field corrections | por |
dc.subject | ESP-derived charges | por |
dc.title | Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate | por |
dc.type | article | por |
degois.publication.firstPage | 67 | por |
degois.publication.lastPage | 74 | por |
degois.publication.title | Chemical Physics | por |
dc.relation.publisherversion | http://www.sciencedirect.com/science/article/pii/S0301010413004060 | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1016/j.chemphys.2013.11.001 | - |
degois.publication.volume | 428 | por |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-6760-4517 | - |
crisitem.author.orcid | 0000-0001-9555-8856 | - |
crisitem.author.orcid | 0000-0001-6367-027X | - |
crisitem.author.orcid | 0000-0003-4634-7395 | - |
Appears in Collections: | I&D CEMDRX - Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Experimental and Theoretical Studies of the Second- and Third-Order NLO Properties.pdf | 903.59 kB | Adobe PDF | View/Open |
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