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Analysis of molecular structure and vibrational spectra of 1(2H)-phthalazinone

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dc.creator Bahceli, Semiha
dc.creator Gokce, Halil
dc.date 2010-04-01T00:00:00Z
dc.date.accessioned 2021-12-03T12:05:29Z
dc.date.available 2021-12-03T12:05:29Z
dc.identifier fa4ddf63-940e-4fba-b372-a1cff810a99e
dc.identifier 10.1016/j.molstruc.2009.12.035
dc.identifier https://avesis.sdu.edu.tr/publication/details/fa4ddf63-940e-4fba-b372-a1cff810a99e/oai
dc.identifier.uri http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/95966
dc.description FT-IR and Raman spectra of 1(2H)-phthalazinone have been experimentally recorded in the region 400-4000 cm(-1) and 400-3200 cm(-1), respectively. The molecular geometry and vibrational frequencies of 1(2H)-phthalazinone in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) calculations with the 6-311++G(d,p) basis set. The obtained optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were in very good agreement with the experimental data. The comparison of the observed fundamental vibrational frequencies and calculated results for the fundamental vibrational frequencies of 1(2H)-phthalazinone exhibits that the scaled B3LYP method is superior compared to the scaled HF method. Published by Elsevier B.V.
dc.language eng
dc.rights info:eu-repo/semantics/closedAccess
dc.title Analysis of molecular structure and vibrational spectra of 1(2H)-phthalazinone
dc.type info:eu-repo/semantics/article

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