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Czasopismo
2014 | 12 | 2 | 153-163
Tytuł artykułu

DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
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.
Słowa kluczowe
EN
Wydawca

Czasopismo
Rocznik
Tom
12
Numer
2
Strony
153-163
Opis fizyczny
Daty
wydano
2014-02-01
online
2013-11-27
Twórcy
  • National Academy of Sciences of Ukraine
  • National Academy of Sciences of Ukraine
autor
  • National Academy of Sciences of Ukraine
Bibliografia
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  • [14] O. A. Raevskii, R.R. Shagidullin, L.E. Petrova, Russ. Chem. Bull. 7, 1331 (1971) http://dx.doi.org/10.1007/BF00857383[Crossref]
  • [15] O. A. Raevskii, F.G. Khalitov, Russ. Chem. Bull. 10, 2058 (1971) http://dx.doi.org/10.1007/BF00851249[Crossref]
  • [16] O. A. Raevskii, A.N. Vereshchagin, F. G. Khalitov, Russ. Chem. Bull. 2, 305 (1972) http://dx.doi.org/10.1007/BF00857790[Crossref]
  • [17] F. S. Mortimer, Spectrochimica Acta 9, 270 (1957) http://dx.doi.org/10.1016/0371-1951(57)80142-8[Crossref]
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  • [23] A. J. Kirby, S.G. Warren, The Organic Chemistry of Phosphorus (Mir, Moscow, 1971) (in Russian)
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0359-4
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