Raman and FT-IR spectra, DFT and SQMFF calculations for N,N-dimethylaniline

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dc.authorscopusid55053492700
dc.contributor.authorÇatikkaş, Berna
dc.date.accessioned2024-09-19T15:48:35Z
dc.date.available2024-09-19T15:48:35Z
dc.date.issued2017
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractRaman and FT-IR spectra of N,N-Dimethylaniline (DMA) molecule, which is a monoazo disperse dye, were recorded in the regions of 0 to 2085 cm-1 (Raman) and 350-4000 cm-1 (FT-IR). Vibrational frequencies calculation and molecular electronic potential surface have been computed by using density functional B3LYP method with the 6-31+G(d,p) set for the ground state geometry of the title molecule. Total potential energy distributions (TED) was obtained with Scaled Quantum Mechanical calculations to make the fundamental assignment. Assigned fundamental modes of DMA molecule were compared with the previous reported experimental values.en_US
dc.identifier.doi10.21533/pen.v5i2.139
dc.identifier.endpage244en_US
dc.identifier.issn2303-4521
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85035350756en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage237en_US
dc.identifier.urihttps://doi.org/10.21533/pen.v5i2.139
dc.identifier.urihttps://hdl.handle.net/20.500.12483/15182
dc.identifier.volume5en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherInternational University of Sarajevoen_US
dc.relation.ispartofPeriodicals of Engineering and Natural Sciencesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectInfrared and Raman Spectroscopyen_US
dc.subjectMonoazo disperse dyeen_US
dc.subjectScaled Quantum Mechanical Force Field (SQMFF)en_US
dc.titleRaman and FT-IR spectra, DFT and SQMFF calculations for N,N-dimethylanilineen_US
dc.typeArticleen_US

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