DFT calculations of pentalenoquinones: towards the interception of 2-bromopentalene-1,5-dione

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dc.authoridAlgi, Fatih/0000-0001-9376-1770
dc.contributor.authorAtalar, Taner
dc.contributor.authorAlgi, Fatih
dc.contributor.authorBalci, Metin
dc.date.accessioned2025-01-27T20:14:31Z
dc.date.available2025-01-27T20:14:31Z
dc.date.issued2008
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractTo reveal the stability and the aromatic character of pentalenoquinones (PQs) 1-4 and the corresponding bromo derivatives (Br-PQs) 6-9, DFT calculations (B3LYP/6-311+G(d,p)) concerning the geometry optimization, total energy and nucleus independent chemical shift (NICS) values were performed. It was found that all of the compounds have planar geometry. As the energy difference between HOMO-LUMO energy levels (Delta epsilon=epsilon(LUMO) - epsilon(HOMO)) and total energies were considered for the pentalene family, the stability order was found to be 1 > 2 > 3 > 4 for PQs, and 6 > 7 > 8 > 9 for Br-PQs. Furthermore 2-bromopentalene-1,5-dione (6) in solution was investigated and noted that it was too reactive to be isolated or even trapped.
dc.description.sponsorshipTUBITAK (Scientific and Technological Research Council of Turkey); Department of Chemistry at Middle East Technical University); TUBA (Turkish Academy of Sciences)
dc.description.sponsorshipThe authors are indebted to TUBITAK (Scientific and Technological Research Council of Turkey), Department of Chemistry at Middle East Technical University) and TUBA (Turkish Academy of Sciences) for their financial support of this work.
dc.identifier.endpageU244
dc.identifier.issn1551-7004
dc.identifier.issn1551-7012
dc.identifier.scopus2-s2.0-56049123669
dc.identifier.scopusqualityQ4
dc.identifier.startpage303
dc.identifier.urihttps://hdl.handle.net/20.500.12428/21119
dc.identifier.wosWOS:000262196200028
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherArkat Usa Inc
dc.relation.ispartofArkivoc
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectPentalene
dc.subjectpentalenoquinones
dc.subjectDFT calculations
dc.titleDFT calculations of pentalenoquinones: towards the interception of 2-bromopentalene-1,5-dione
dc.typeArticle

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