Electron affinities for highly charged groups 15 and 16 anions

Savaş Kaya; Robson Fernandes De Farias

doi:10.17776/csj.741219

EN

Electron affinities for highly charged groups 15 and 16 anions

Abstract

Electron affinity, electronegativity, and electrophilicity are chemical concepts that have been related to electron accepting power of chemical species. In the literature, although there are many theoretical approaches proposed to calculate the electronegativity and electrophilicity of atoms, ions, and molecules, just a few approaches suggested are related to the prediction of sequential electron affinities of atoms. In the present work, the electron affinities for highly charged groups 15 and 16 anions are calculated by the semi-empirical (PM6) method. The obtained values are compared with those from literature. So far, the authors are concerned, the third and fourth electron affinities for S, P, As and Sb are calculated for the first time. It is well-known that in the calculation of the lattice energy of any inorganic ionic crystal via Born-Haber thermochemical cycle, many parameters regarding any crystal the atoms forming the crystal are considered. One of these parameters is electron affinity. It should be noted that our electron affinity values calculated are in good agreement with both experimental data, other theoretical approaches, and the data obtained in the light of the Born- Haber cycle.

Keywords

References

[1] Manaa M. R., Determination of adiabatic ionization potentials and electron affinities of energetic molecules with the Gaussian-4 method, Chem. Phys. Lett., 678 (2017) 102-106.
[2] Islam N., Kaya S. (Eds), Conceptual Density Functional Theory and Its Application in the Chemical Domain, 1st ed. Apple Academic Press, (2018).
[3] Kebarle P., Chowdhury S., Electron affinities and electron-transfer reactions, Chem. Rev., 87(3) (1987) 513-534.
[4] Gill P. M., Johnson B. G., Pople J. A., Frisch, M. J., The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets, Chem. Phys. Lett., 197(4-5) (1992) 499-505.
[5] Proft F.D., Geerlings P., Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods, J. Chem. Phys., 106(8) (1997) 3270-3279.
[6] Kaya S., Kaya C., A new equation for calculation of chemical hardness of groups and molecules, Mol. Phys., 113(11) (2015) 1311-1319.
[7] Kokalj A., On the HSAB based estimate of charge transfer between adsorbates and metal surfaces, Chem. Phys., 393 (2012) 1-12.
[8] Kaya S., Kaya C., A simple method for the calculation of lattice energies of inorganic ionic crystals based on the chemical hardness, Inorg. Chem., 54(17) (2015) 8207-8213.

[9] Baughan E.C., The repulsion energies in ionic compounds. Part 2. —Lattice energies of some metallic nitrides., Transactions of the Faraday Society, 55 (1959) 2025-2029.
[10] Orsky A.R., Whitehead M.A., Electronegativity in density functional theory: diatomic bond energies and hardness parameters, Can. J. Chem., 65(8) (1987) 1970-1979. [11] Von Szentpaly L., Universal method to calculate the stability, electronegativity, and hardness of dianions, J. Phys. Chem. A., 114(40) (2010) 10891-10896.
[12] CRC Handbook of Chemistry and Physics, 96th ed., Taylor and Francis, Boca Raton, CRC Press, (2016).
[13] Kaya C., Kaya S., Banerjee P., A novel lattice energy calculation technique for simple inorganic crystals, Physica B: Condensed Matter, 504 (2017) 127-32.
[14] Wavefunction Inc. Irvine California, Available at https://www.wavefun.com/spartan-latest-version. Retrieved 2021.
[15] Farias R.F., Computational gaseous phase formation enthalpy and electron affinity for platinum hexafluoride: it is gaseous PtF6 diamagnetic due to a relativistic effect?, Inorg. Chem., 55(23) (2016) 12126-12127.
[16] Guo Y., Whitehead M. A., Calculation of the second electron affinities of atoms, Can. J. Chem., 68(9) (1990) 1585-1589.
[17] Leszczynski J., Relativistic Methods for Chemists, New York: Springer, (2010).
[18] Chattaraj P.K., Duley S., Electron affinity, electronegativity, and electrophilicity of atoms and ions, J. Chem. Eng. Data, 55(5) (2010) 1882-1886.
[19] Parr R.G., Pearson R.G., Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc., 105 (26) (1983) 7512-7516.
[20] Pearson R.G., Chemical Hardness, Weinheim: Wiley-VCH Verlag GmbH, (1997)."

Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Savaş Kaya ^*
0000-0002-0765-9751
Türkiye

Robson Fernandes De Farias
0000-0003-3132-7754
Brazil

Publication Date

March 29, 2021

Submission Date

May 22, 2020

Acceptance Date

February 7, 2021

Published in Issue

Year 2021 Volume: 42 Number: 1

DOI

https://doi.org/10.17776/csj.741219

IZ

https://izlik.org/JA94FX88RJ

Cite

RIS / Bibtex

APA

Kaya, S., & Farias, R. F. D. (2021). Electron affinities for highly charged groups 15 and 16 anions. Cumhuriyet Science Journal, 42(1), 38-44. https://doi.org/10.17776/csj.741219

Öz

Electron affinities for highly charged groups 15 and 16 anions

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite