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Novel and Convenient Synthesis of 2,7-Dialkyl-1,8-dihydro- A s-indacenesÂ-

dc.contributor.authorFaúndez R.
dc.contributor.authorCastillo F.
dc.contributor.authorPreite M.
dc.contributor.authorSchott E.
dc.contributor.authorZarate X.
dc.contributor.authorManriquez J.M.
dc.contributor.authorMolins E.
dc.contributor.authorMorales-Verdejo C.
dc.contributor.authorChávez I.
dc.date.accessioned2020-09-02T22:17:24Z
dc.date.available2020-09-02T22:17:24Z
dc.date.issued2019
dc.identifier10.1055/s-0037-1610631
dc.identifier.citation51, 2, 441-449
dc.identifier.issn00397881
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4428
dc.descriptionA novel and convenient synthetic route towards dialkyl as-indacenes was achieved by alkylation of malonic esters with o-xylylene dibromide, to give the corresponding tetraester, and related diacid. The alkyl groups on the central benzene ring induce intramolecular, regiospecific cycloeliminations leading selectively to the diketones, the precursors of the corresponding 1,8-dihydro- A s-indacenes. The structure of the 2,7-dimethyl-1,8-dihydro- A s-indacene was determined by X-ray diffraction. The compound 2,7-diethyl-1,8-dihydro- A s-indacene was characterized by means of 1 H NMR, 13 C NMR, FT-IR, UV/Vis measurements, electrochemistry, and elemental analysis. On the other hand, quantum chemical computations based on DFT methods were carried out to get insight into the molecular and electronic structures of the studied ligands. TDDFT approach was employed to calculate the vertical excitations and characterize the nature the UV/Vis absorption bands present in the experiments showing a very good agreement between experimental and calculated values. Finally, the reactivity of the compounds was assessed using the chemical potential (μ), chemical hardness (η), and electrophilicity (ω). Also, the electron-donating (ω - ), electron-accepting (ω + ), and the net electrophilicity powers (ω ± ) indexes were studied. © Georg Thieme Verlag Stuttgar.
dc.language.isoen
dc.publisherGeorg Thieme Verlag
dc.subjectas-indacene
dc.subjectpolycyclic bridge ligands
dc.subjectRegiospecific cycloeliminations
dc.subjectElectronic structure
dc.subjectKetones
dc.subjectQuantum chemistry
dc.subjectCalculated values
dc.subjectChemical hardness
dc.subjectElectron-accepting
dc.subjectElectron-donating
dc.subjectQuantum chemical computations
dc.subjectRegiospecific
dc.subjectUv/vis absorptions
dc.subjectVertical excitation
dc.subjectLigands
dc.subjectarticle
dc.subjectcarbon nuclear magnetic resonance
dc.subjectelectrochemistry
dc.subjectelectrophilicity
dc.subjectelemental analysis
dc.subjectexcitation
dc.subjecthardness
dc.subjectproton nuclear magnetic resonance
dc.subjectsynthesis
dc.titleNovel and Convenient Synthesis of 2,7-Dialkyl-1,8-dihydro- A s-indacenesÂ-
dc.typeArticle


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