DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates
Abstract: DFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates ; volume:12 ; number:2 ; year:2014 ; pages:153-163 ; extent:11
Open chemistry ; 12, Heft 2 (2014), 153-163 (gesamt 11)
- Creator
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Anishchenko, Viktor
Rybachenko, Vladimir
Chotiy, Konstantin
Redko, Andrey
- DOI
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10.2478/s11532-013-0359-4
- URN
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urn:nbn:de:101:1-2410181752392.898390387010
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:34 AM CEST
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Associated
- Anishchenko, Viktor
- Rybachenko, Vladimir
- Chotiy, Konstantin
- Redko, Andrey
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