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dc.contributor.authorErdogdu, Y.
dc.contributor.authorUnsalan, OZAN
dc.contributor.authorGulluoglu, M. T.
dc.contributor.authorJOSEPH, L.
dc.contributor.authorSAJAN, D.
dc.contributor.authorDereli, O.
dc.date.accessioned2021-03-03T11:19:08Z
dc.date.available2021-03-03T11:19:08Z
dc.date.issued2012
dc.identifier.citationErdogdu Y., Dereli O., SAJAN D., JOSEPH L., Unsalan O., Gulluoglu M. T. , "Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations", MOLECULAR SIMULATION, cilt.38, sa.4, ss.315-325, 2012
dc.identifier.issn0892-7022
dc.identifier.othervv_1032021
dc.identifier.otherav_273cf3e4-681e-448a-a468-01f9149ef988
dc.identifier.urihttp://hdl.handle.net/20.500.12627/31242
dc.identifier.urihttps://doi.org/10.1080/08927022.2011.632416
dc.description.abstractFT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.
dc.language.isoeng
dc.subjectTemel Bilimler
dc.subjectFizikokimya
dc.subjectKİMYA, FİZİKSEL
dc.subjectAtom ve Molekül Fiziği
dc.subjectFizik
dc.subjectFİZİKSEL, ATOMİK, MOLEKÜLER VE KİMYASAL
dc.subjectTemel Bilimler (SCI)
dc.subjectKimya
dc.titleVibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
dc.typeMakale
dc.relation.journalMOLECULAR SIMULATION
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi , ,
dc.identifier.volume38
dc.identifier.issue4
dc.identifier.startpage315
dc.identifier.endpage325
dc.contributor.firstauthorID75542


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