Experimental and theoretical study of vibrational spectra of palladium(II) I2-diketonates
The IR- and Raman spectra of two palladium I2-diketonates, viz., palladium(II) hexafluoroacetylacetonate, Pd(hfac)2, and palladium(II) dipivaloylmethanate, Pd(dpm)2, were studied experimentally and theoretically. Density functional theory calculations were employed for detailed assignment of all imp...
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| Veröffentlicht in: | Vibrational spectroscopy 2012-07, Vol.61, p.219-225 |
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| container_title | Vibrational spectroscopy |
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| creator | Basova, Tamara V Kiselev, Vitaly G Filatov, Egor S Sheludyakova, Liliya A Igumenov, Igor K |
| description | The IR- and Raman spectra of two palladium I2-diketonates, viz., palladium(II) hexafluoroacetylacetonate, Pd(hfac)2, and palladium(II) dipivaloylmethanate, Pd(dpm)2, were studied experimentally and theoretically. Density functional theory calculations were employed for detailed assignment of all important bands in the vibrational spectra of Pd(hfac)2 and Pd(dpm)2. The theoretically predicted geometry and wavenumbers are in a good agreement with the experimental values. The comparison of Raman spectra of palladium I2-diketonates in crystalline and gas phases allowed to separate the intramolecular and crystalline lattice normal modes. |
| doi_str_mv | 10.1016/j.vibspec.2012.04.003 |
| format | Article |
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Density functional theory calculations were employed for detailed assignment of all important bands in the vibrational spectra of Pd(hfac)2 and Pd(dpm)2. The theoretically predicted geometry and wavenumbers are in a good agreement with the experimental values. The comparison of Raman spectra of palladium I2-diketonates in crystalline and gas phases allowed to separate the intramolecular and crystalline lattice normal modes.</description><identifier>ISSN: 0924-2031</identifier><identifier>DOI: 10.1016/j.vibspec.2012.04.003</identifier><language>eng</language><subject>Band theory ; Bands ; Crystal structure ; Density functional theory ; Mathematical analysis ; Palladium ; Raman spectra ; Vibrational spectra</subject><ispartof>Vibrational spectroscopy, 2012-07, Vol.61, p.219-225</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>Basova, Tamara V</creatorcontrib><creatorcontrib>Kiselev, Vitaly G</creatorcontrib><creatorcontrib>Filatov, Egor S</creatorcontrib><creatorcontrib>Sheludyakova, Liliya A</creatorcontrib><creatorcontrib>Igumenov, Igor K</creatorcontrib><title>Experimental and theoretical study of vibrational spectra of palladium(II) I2-diketonates</title><title>Vibrational spectroscopy</title><description>The IR- and Raman spectra of two palladium I2-diketonates, viz., palladium(II) hexafluoroacetylacetonate, Pd(hfac)2, and palladium(II) dipivaloylmethanate, Pd(dpm)2, were studied experimentally and theoretically. Density functional theory calculations were employed for detailed assignment of all important bands in the vibrational spectra of Pd(hfac)2 and Pd(dpm)2. The theoretically predicted geometry and wavenumbers are in a good agreement with the experimental values. 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Density functional theory calculations were employed for detailed assignment of all important bands in the vibrational spectra of Pd(hfac)2 and Pd(dpm)2. The theoretically predicted geometry and wavenumbers are in a good agreement with the experimental values. The comparison of Raman spectra of palladium I2-diketonates in crystalline and gas phases allowed to separate the intramolecular and crystalline lattice normal modes.</abstract><doi>10.1016/j.vibspec.2012.04.003</doi></addata></record> |
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| source | Elsevier ScienceDirect Journals |
| subjects | Band theory Bands Crystal structure Density functional theory Mathematical analysis Palladium Raman spectra Vibrational spectra |
| title | Experimental and theoretical study of vibrational spectra of palladium(II) I2-diketonates |
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