Normal coordinate analysis of the enol form of pentane-2,4-dione and its 2H-isotopomers | ||||
| Egyptian Journal of Chemistry | ||||
| Article 26, Volume 64, Issue 2, February 2021, Page 851-857 PDF (340.46 K) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2020.30023.2645 | ||||
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| Authors | ||||
Hamideh Fakheri  ; Sayyed Faramarz Tayyari ; Mohammad Momen Heravi; Ali Morsali
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| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad and 9133736351, Iran | ||||
| Abstract | ||||
| The harmonic and anharmonic vibrational frequencies of the cis-enol form of pentane-2,4-dione (PD) and its 2H-isotopomers were calculated by density functional theory method (DFT), performed at the B3LYP level. The results of the DFT calculations were subjected to a normal coordinate analysis, giving potential energy distribution (PED) and detailed assignments. Excellent agreement between observed and calculated anharmonic vibrational frequencies was obtained. It is well illustrated that the band frequencies resulted from movements of the enolic ring atoms are considerably coupled with the terminal groups’ vibrations. | ||||
| Keywords | ||||
| Normal coordinate analysis; Density Functional Theory; pentane-2,4-dione; Potential energy distribution (PED); Deuterated isotopomers; Acetylacetone | ||||
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