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Number of results

Journal

2014 | 12 | 2 | 153-163

Article title

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

Content

Title variants

Languages of publication

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
  • 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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