DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates
| Autor: | Vladimir I. Rybachenko, Konstantin Yu. Chotiy, A. N. Red’ko, V. N. Anishchenko |
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| Rok vydání: | 2013 |
| Předmět: |
chemistry.chemical_classification
basis set ped chlorophophosphates Aryl General Chemistry dft Polarization (waves) Molecular physics Hybrid functional Chemistry chemistry.chemical_compound chemistry Computational chemistry ir Physics::Atomic and Molecular Clusters Materials Chemistry Physics::Chemical Physics QD1-999 Conformational isomerism Basis set Alkyl Vibrational spectra |
| Zdroj: | Open Chemistry, Vol 12, Iss 2, Pp 153-163 (2014) |
| ISSN: | 2391-5420 |
| DOI: | 10.2478/s11532-013-0359-4 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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