Research Article
Year 2021,
, 38 - 44, 29.03.2021
Abstract
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)."
Year 2021,
, 38 - 44, 29.03.2021
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.
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)."
There are 19 citations in total.
Details
| Primary Language | English |
|---|---|
| Journal Section | Natural Sciences |
| Authors | |
| Publication Date | March 29, 2021 |
| Submission Date | May 22, 2020 |
| Acceptance Date | February 7, 2021 |
| Published in Issue | Year 2021 |