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Structure characterization of molecular complexes for non-linear optical materials. II. 1 : 1 complexes of 4-methyl-morpholine-N-oxide (1) and 3-picoline-N-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AM1 and DFT calculations

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dc.contributor.authorZukerman-Schpector, Julio
dc.contributor.authorVega-Teijido, Mauricio
dc.contributor.authorCarvalho, Cristina C.
dc.contributor.authorIsolani, Paulo C.
dc.contributor.authorCaracelli, Ignez
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:28:49Z
dc.date.available2014-05-20T15:28:49Z
dc.date.issued2007-01-01
dc.description.abstract(1) C6H2N3O7- center dot C5H12NO2+, Mr = 346.26, P2(1)/c, a = 7.2356(6), b = 10.5765(9), c = 19.593(2) angstrom, 3 beta=95.101(6)degrees, V = 1493.5(2) angstrom(3), Z = 4, R-1 = 0.0414; (2) C6H2N3O7- center dot C6H8NO+, Mr = 38.24, P2(1)/n, a = 7.8713(5), b = 6.1979(7), c = 28.697(3) angstrom, beta = 90.028(7)degrees, V = 1400.0(2) angstrom(3), Z = 4, R-1 = 0.0416. The packing units in both compounds consist of hydrogen bonded cation-anion pairs. The (hyper)polarizabilities have been calculated for the crystallographic and optimized molecules, by AM1 and at the DFT/B3LYP(6-31G**) level.en
dc.description.affiliationUniv Fed Sao Carlos, Lab Cristalog, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUniv São Paulo, Inst Quim, São Paulo, Brazil
dc.description.affiliationUNESP, Fac Ciências, BioMat Dept Fis, Araraquara, SP, Brazil
dc.description.affiliationUnespUNESP, Fac Ciências, BioMat Dept Fis, Araraquara, SP, Brazil
dc.format.extent427-431
dc.identifierhttp://dx.doi.org/10.1524/zkri.2007.222.8.427
dc.identifier.citationZeitschrift Fur Kristallographie. Munich: Oldenbourg Verlag, v. 222, n. 8, p. 427-431, 2007.
dc.identifier.doi10.1524/zkri.2007.222.8.427
dc.identifier.issn0044-2968
dc.identifier.urihttp://hdl.handle.net/11449/38558
dc.identifier.wosWOS:000248548400007
dc.language.isoeng
dc.publisherOldenbourg Verlag
dc.relation.ispartofZeitschrift Fur Kristallographie
dc.relation.ispartofsjr2,139
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectsupramolecular synthesispt
dc.subjecthydrogen bondpt
dc.subjectpicratept
dc.subject(hyper)polarizabilitypt
dc.subjectsemiempirical AM1pt
dc.subjectsingle crystal structure analysispt
dc.subjectX-ray diffractionpt
dc.titleStructure characterization of molecular complexes for non-linear optical materials. II. 1 : 1 complexes of 4-methyl-morpholine-N-oxide (1) and 3-picoline-N-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AM1 and DFT calculationsen
dc.typeArtigo
dcterms.licensehttp://www.degruyter.com/dg/page/576/repository-policy
dcterms.rightsHolderOldenbourg Verlag
dspace.entity.typePublication
unesp.author.orcid0000-0003-4945-7485[5]
unesp.author.orcid0000-0003-2191-4074[1]

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