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dc.contributorFen Edebiyat Fakültesi / Faculty of Letters and Sciences Fizik / Physicstr_TR
dc.contributor.authorBalcı, Kubilay
dc.contributor.authorAkyüz, Sevim
dc.date.accessioned2018-09-03T14:35:37Z
dc.date.available2018-09-03T14:35:37Z
dc.date.issued2007-05-27
dc.identifier834-836tr_TR
dc.identifier834-836tr_TR
dc.identifier834-836tr_TR
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2006.11.014
dc.identifier.urihttps://hdl.handle.net/11413/2616
dc.description.abstractThe possible stable conformers of free Ethyl 2- and 3-aminobenzoate molecules were searched via subsequent single point energy calculations carried out at semi-empirical PM3 theory level. The final equilibrium geometrical parameters for the obtained stable conformers were defined by performing geometry optimizations with B3LYP hybrid DFT method and basis sets of different size and type. The harmonic vibrational normal modes of the two molecules and their corresponding wavenumbers and IR intensities were calculated at the obtained equilibrium geometries using the same method and basis sets used in the geometry optimizations. In the light of these calculated spectral data, a successful assignment for the fundamental bands in the IR spectra of the two molecules was given. In order to fit the calculated harmonic wavenumbers to the experimentally observed ones, two different scaling procedures, called “scaling wavenumbers in Scaled Quantum Mechanics Force Field (SQM FF) methodology” and “scaling wavenumbers with dual empirical scale factors”, were proceeded independently.tr_TR
dc.language.isoen_UStr_TR
dc.publisherElseviertr_TR
dc.relationJournal of Molecular Structuretr_TR
dc.subjectAminobenzoatetr_TR
dc.subjectDFT calculationstr_TR
dc.subjectIR spectratr_TR
dc.subjectScaled quantum mechanics (SQM)tr_TR
dc.subjectDual scale factorstr_TR
dc.subjectHarmonic wavenumberstr_TR
dc.titleA theoretical vibrational spectroscopic investigation on free Ethyl 2- and 3-aminobenzoate moleculestr_TR
dc.typeArticletr_TR
dc.contributor.authorID54889tr_TR
dc.contributor.authorID10127tr_TR


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