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

• Authors: Viktor Anishchenko , Vladimir Rybachenko , Konstantin Chotiy , Andrey Redko
• 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

Chlorophophosphates; IR; PED; DFT; Basis set

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2014
• Volume: 12
• Issue: 2
• Pages: 153-163

Dates

published

1 - 2 - 2014

online

27 - 11 - 2013

Contributors

author

Viktor Anishchenko

• National Academy of Sciences of Ukraine

author

Vladimir Rybachenko

• National Academy of Sciences of Ukraine

author

Konstantin Chotiy

• National Academy of Sciences of Ukraine

author

Andrey Redko

• National Academy of Sciences of Ukraine

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Identifiers

DOI

10.2478/s11532-013-0359-4