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Journal
2014 | 12 | 2 | 153-163
Article title

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

Content
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EN
Abstracts
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.
Keywords
EN
Publisher

Journal
Year
Volume
12
Issue
2
Pages
153-163
Physical description
Dates
published
1 - 2 - 2014
online
27 - 11 - 2013
Contributors
  • National Academy of Sciences of Ukraine
  • National Academy of Sciences of Ukraine
author
  • National Academy of Sciences of Ukraine
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0359-4
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