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Computational study on molecular structure, vibrational spectrum analysis and acidity strength of P4On (n = 6-10) phosphorus oxides with cage structure

Year 2020, , 659 - 664, 30.09.2020

Duran Karakaş

https://doi.org/10.17776/csj.721438

Abstract

In this study, molecular structure, IR spectra and acidity strength of P4On (n = 6-10) type phosphorus oxides with cage structure were investigated at the PBE1PBE/6-311+G(2d) level. Structural parameters and IR spectra of oxides were obtained from optimized structures. From the structural parameters and IR spectra, P4O6 and P4O10 molecules were found in Td symmetry, P4O7 and P4O9 molecules in C3v symmetry and P4O8 molecule in C2v symmetry. Symmetry labeling of the peaks in the IR spectra of oxides was performed.
To predict the acidity strength of the oxides in the gas phase, the protonated species were optimized at the PBE1PBE/6-311+G(2d) level. Proton affinity values were calculated using the total energies of neutral and protonated species. Acidity strength ranking according to proton affinity values was obtained as P4O6 < P4O7 < P4O8 < P4O9 < P4O10.

Keywords

Computational study phosphorus oxides molecular structures acidity strength

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References

  • Carbonniere, P., Pouchan, C. Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method. Chemical Physics Letters, 462(4-6) (2008) 169-172.
  • Mielke, Z., Andrews, L. Infrared spectra of phosphorus oxides in solid argon. The Journal of Physical Chemistry, 93(8) (1989) 2971-2976.
  • Jansen, M., Moebs, M. (1984). Structural investigations on solid tetra phosphorus hexa oxide. Inorganic Chemistry, 23(26), 4486-4488.
  • Beattie, I. R., Ogden, J. S., Price, D. D. The characterization of molecular vanadium oxide (V4O10), an analog of phosphorus oxide (P4O10). Inorganic Chemistry, 17(11), (1978) 3296-3297.
  • Sharma, B. D. Phosphorus (V) oxides. Inorganic Chemistry, 26(3) (1987) 454-455.
  • Fraser, M. E., Stedman, D. H. Spectroscopy and mechanism of chemiluminescent reactions between group V hydrides and ozone. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 79(2) (1983) 527-542.
  • Harris, D. G., Chou, M. S., Cool, T. A. Experiments concerning phosphorus chemiluminescence. The Journal of chemical physics, 82(8) (1985) 3502-3515.
  • Karabulut, M., Marasinghe, G. K., Click, C. A., Metwalli, E., Brow, R. K., Booth, C. H., Campbell, J. H. XAFS investigation of platinum impurities in phosphate glasses. Journal of the American Ceramic Society, 85(5) (2002) 1093-1099.
  • Marasinghe, G. K., Karabulut, M., Ray, C. S., Day, D. E., Shuh, D. K., Allen, P. G., Haeffner, D. Properties and structure of vitrified iron phosphate nuclear wasteforms. Journal of Non-Crystalline Solids, 263 (2000) 146-154.
  • Seidell, A., Linke, W. F. Solubilities of Inorganic and Organic Compounds/Supplement. Van Nostrand, (1952).
  • Speranza, M. The reactivity of heteroaromatic compounds in the gas phase. In Advances in heterocyclic chemistry, Vol. 40, (1986) 25-104. Academic Press.
  • Kaya, C. İnorganik kimya 2. Palme Yayıncılık (2011).
  • Dennington, R. D., Keith, T. A., Millam, J. M. (2016). GaussView 6.0. 16, Semichem. Inc., Shawnee Mission KS.
  • Gaussian09, R. A. (2009). M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson at al., Gaussian, Inc., Wallingford CT, 2013.
  • Perdew, J. P., Burke, K., Ernzerhof, M. Generalized gradient approximation made simple. Physical review letters, 77(18) (1996) 3865.
  • Adamo, C., Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. The Journal of chemical physics, 110(13) (1999) 6158-6170.
  • Ernzerhof, M., Scuseria, G. E. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional. The Journal of chemical physics, 110(11) (1999) 5029-5036.
  • Foresman, J.B., Frisch, A.E., Exploring Chemistry with Electronic Structure Methods, Sec. Ed., Gaussian, Inc., Pittsburg, PA, (1993).
  • Kaya, C., Karakaş, D. Moleküler simetri. Palme Yayıncılık (2010).
  • Karakaş, D., Kariper, S. E. Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl. Journal of Molecular Structure, 1062 (2014) 77-81.
  • Beattie, I. R., Livingston, K. M. S., Ozin, G. A., Reynolds, D. J. Single-crystal Raman spectra of arsenolite (As4O6) and senarmonite (Sb4O6). The gas-phase Raman spectra of P4O6, P4O10, and As4O6. Journal of the Chemical Society A: Inorganic, Physical, Theoretical, (1970) 449-451.

Year 2020, , 659 - 664, 30.09.2020

Duran Karakaş

https://doi.org/10.17776/csj.721438

Abstract

Project Number

-

References

  • Carbonniere, P., Pouchan, C. Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method. Chemical Physics Letters, 462(4-6) (2008) 169-172.
  • Mielke, Z., Andrews, L. Infrared spectra of phosphorus oxides in solid argon. The Journal of Physical Chemistry, 93(8) (1989) 2971-2976.
  • Jansen, M., Moebs, M. (1984). Structural investigations on solid tetra phosphorus hexa oxide. Inorganic Chemistry, 23(26), 4486-4488.
  • Beattie, I. R., Ogden, J. S., Price, D. D. The characterization of molecular vanadium oxide (V4O10), an analog of phosphorus oxide (P4O10). Inorganic Chemistry, 17(11), (1978) 3296-3297.
  • Sharma, B. D. Phosphorus (V) oxides. Inorganic Chemistry, 26(3) (1987) 454-455.
  • Fraser, M. E., Stedman, D. H. Spectroscopy and mechanism of chemiluminescent reactions between group V hydrides and ozone. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 79(2) (1983) 527-542.
  • Harris, D. G., Chou, M. S., Cool, T. A. Experiments concerning phosphorus chemiluminescence. The Journal of chemical physics, 82(8) (1985) 3502-3515.
  • Karabulut, M., Marasinghe, G. K., Click, C. A., Metwalli, E., Brow, R. K., Booth, C. H., Campbell, J. H. XAFS investigation of platinum impurities in phosphate glasses. Journal of the American Ceramic Society, 85(5) (2002) 1093-1099.
  • Marasinghe, G. K., Karabulut, M., Ray, C. S., Day, D. E., Shuh, D. K., Allen, P. G., Haeffner, D. Properties and structure of vitrified iron phosphate nuclear wasteforms. Journal of Non-Crystalline Solids, 263 (2000) 146-154.
  • Seidell, A., Linke, W. F. Solubilities of Inorganic and Organic Compounds/Supplement. Van Nostrand, (1952).
  • Speranza, M. The reactivity of heteroaromatic compounds in the gas phase. In Advances in heterocyclic chemistry, Vol. 40, (1986) 25-104. Academic Press.
  • Kaya, C. İnorganik kimya 2. Palme Yayıncılık (2011).
  • Dennington, R. D., Keith, T. A., Millam, J. M. (2016). GaussView 6.0. 16, Semichem. Inc., Shawnee Mission KS.
  • Gaussian09, R. A. (2009). M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson at al., Gaussian, Inc., Wallingford CT, 2013.
  • Perdew, J. P., Burke, K., Ernzerhof, M. Generalized gradient approximation made simple. Physical review letters, 77(18) (1996) 3865.
  • Adamo, C., Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. The Journal of chemical physics, 110(13) (1999) 6158-6170.
  • Ernzerhof, M., Scuseria, G. E. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional. The Journal of chemical physics, 110(11) (1999) 5029-5036.
  • Foresman, J.B., Frisch, A.E., Exploring Chemistry with Electronic Structure Methods, Sec. Ed., Gaussian, Inc., Pittsburg, PA, (1993).
  • Kaya, C., Karakaş, D. Moleküler simetri. Palme Yayıncılık (2010).
  • Karakaş, D., Kariper, S. E. Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl. Journal of Molecular Structure, 1062 (2014) 77-81.
  • Beattie, I. R., Livingston, K. M. S., Ozin, G. A., Reynolds, D. J. Single-crystal Raman spectra of arsenolite (As4O6) and senarmonite (Sb4O6). The gas-phase Raman spectra of P4O6, P4O10, and As4O6. Journal of the Chemical Society A: Inorganic, Physical, Theoretical, (1970) 449-451.
There are 21 citations in total.

Details

Primary Language English
Journal Section Natural Sciences
Authors

Duran Karakaş 0000-0002-6770-3726

Project Number -
Publication Date September 30, 2020
Submission Date April 16, 2020
Acceptance Date August 6, 2020
Published in Issue Year 2020

Cite

APA Karakaş, D. (2020). Computational study on molecular structure, vibrational spectrum analysis and acidity strength of P4On (n = 6-10) phosphorus oxides with cage structure. Cumhuriyet Science Journal, 41(3), 659-664. https://doi.org/10.17776/csj.721438