dc.contributor.author | Özdemir, Namık | |
dc.contributor.author | Dinçer, Muharrem | |
dc.contributor.author | Koca, İrfan | |
dc.contributor.author | Yildirim, Ismail | |
dc.contributor.author | Büyükgüngör, Orhan | |
dc.date.accessioned | 2020-06-21T14:54:29Z | |
dc.date.available | 2020-06-21T14:54:29Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 1610-2940 | |
dc.identifier.issn | 0948-5023 | |
dc.identifier.uri | https://doi.org/10.1007/s00894-009-0479-0 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12712/18422 | |
dc.description | Ozdemir, Namik/0000-0003-3371-9874; YILDIRIM, ISMAIL/0000-0001-7986-3236; KOCA, IRFAN/0000-0001-7873-159X | en_US |
dc.description | WOS: 000268790900005 | en_US |
dc.description | PubMed: 19263095 | en_US |
dc.description.abstract | The title compound, methyl 2-methoxy-7-(4-methylbenzoyl)-4-oxo-6-p-tolyl-4H-furo[3,2-c]pyran-3-carboxylate (C25H20O7), was prepared and characterized by IR and single-crystal X-ray diffraction (XRD). The compound crystallizes in the triclinic space group P -1 with a = 8.9554(9) , b = 10.0018(10) , c = 12.7454(13) , alpha = 67.678(7)A degrees, beta = 89.359(8)A degrees and gamma = 88.961(8)A degrees. In addition to the molecular geometry from X-ray experiment, the molecular geometry and vibrational frequencies of the title compound in the ground state have been calculated using semiempirical AM1 and PM3 methods, as well as Hartree-Fock (HF) and density functional (B3LYP) levels of theory with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by semi-empirical (AM1) calculations with respect to two selected degrees of torsional freedom, which were varied from -180A degrees to +180A degrees in steps of 10A degrees. Besides, frontier molecular orbitals (FMO) analysis and thermodynamic properties of the title compound were performed by the B3LYP/6-31G(d) method. | en_US |
dc.description.sponsorship | Research Centre of Ondokuz Mayis UniversityOndokuz Mayis University [F-425] | en_US |
dc.description.sponsorship | This study was supported financially by the Research Centre of Ondokuz Mayis University (Project No: F-425). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Springer | en_US |
dc.relation.isversionof | 10.1007/s00894-009-0479-0 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Ab-initio calculation | en_US |
dc.subject | AM1 and PM3 semiempirical methods | en_US |
dc.subject | B3LYP | en_US |
dc.subject | Conformational analysis | en_US |
dc.subject | Hartree-Fock | en_US |
dc.subject | Vibrational assignment | en_US |
dc.subject | X-ray structure determination | en_US |
dc.title | Methyl 2-methoxy-7-(4-methylbenzoyl)-4-oxo-6-p-tolyl-4H-furo[3,2-c]pyran-3-carboxylate: A combined experimental and theoretical investigation | en_US |
dc.type | article | en_US |
dc.contributor.department | OMÜ | en_US |
dc.identifier.volume | 15 | en_US |
dc.identifier.issue | 10 | en_US |
dc.identifier.startpage | 1193 | en_US |
dc.identifier.endpage | 1201 | en_US |
dc.relation.journal | Journal of Molecular Modeling | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |