Lattice Energies for Groups 1 and 2 Halides from Absolute Hardness

: Bu çalışmada grup 1 ve 2 halojenürlerin örgü enerjilerini hesaplamak için iyonik bileşiği oluşturan katyon ve anyonların mutlak sertlik değerlerine dayalı yeni denklemler türetilmiştir. Grup 1 halojenürler için: ? ? - -0.494 122.392 -109.514 1191.69 ( ) 4 U r POT ? ? ? ? ? ? ? ? ? ? Grup 2 halojenürler için: ? ? 2 2 2 0.781 251.255 ( ) 222.245 2427.356 U r POT ? ? ? ? ? ? ? ? ? ? ? ? ? Verilen denklemlerde, r+ ve r+2 = katyon yarıçapı (pm); ?+ ve ?+2 = katyon mutlak sertliği (eV). ?- = anyon mutlak sertliği (eV). Belirtilmelidir ki, çalışmada dikkate alınan iyonik bileşikler için elde edilen denklemler aracılığıyla hesaplanan örgü enerjisi değerleri, literatürden elde edilen referans değerler ile uyum içerisindedir

Kimyasal Sertlikten Grup 1 ve 2 Halojenürlerin Örgü Enerjileri

: In this work, we presented new empirical equations to calculate the lattice energy values of groups1 and 2 halides based on absolute hardness values of cations and anions forming the ionic compound.For group 1 halides: --0.494 122.392 -109.514 1191.69 ( ) 4 U r POT          and for group 2 halides: 2 2 2 0.781 251.255 ( ) 222.245 2427.356 U r POT             In the given equations, r+and r+2 = cation radius (pm); η+and η+2 = cation absolute hardness (eV) and η- = anionabsolute hardness (eV). Here, it should be noted that calculated lattice energy values for mentioned ioniccompounds are in good agreement with the reference values obtained from the literature.

PDF

___

1.Fernandes De Farias R., Computational Gas- Phase Formation Enthalpy and Electron Affinity for Platinum Hexafluoride: Is Gaseous PtF6 Diamagnetic because of a Relativistic Effect?, Inorg. Chem., 55-23 (2016) 12126-12127.
2.Glasser L. and Jenkins H. D. B., Lattice energies and unit cell volumes of complex ionic solids., J. Am. Chem. Soc., 122-4 (2000) 632-638.
3.Kaya S. and 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.
4.Fernandes De Farias R., Estimation of some physical properties for tennessine and tennessine hydride (TsH), Chem. Phys. Lett., 667 (2017) 1-3. M.V.,
[5]. Putz Absolute and hardness, electronegativity Science Publishers, New York, 2009.
6.Brus L. E. A simple model for the ionization potential, electron affinity, and aqueous redox potentials of small semiconductor crystallites, J. Chem. Phys. 79 (1983) 5566- 5571.
7.Mu L., Feng, C. and He, H., Topological research on lattice energies for inorganic compounds. MATCH Comput. Chem., 56 (2006) 97-111. Commun. Math.
8.CRC Handbook of Chemistry and Physics, 96th ed., Taylor and Francis, Boca Raton, 2016.
9.Kaya S., Fernandes De Farias R., Absolute ion hydration enthalpies from absolute hardness and some VBT relationships, Chem. Phys. Lett., 691 (2008) 169-171.
10.Kapustinskii A. F., Lattice energy of ionic crystals. Quart. Rev. Chem. Soc., 10 (1956) 283-294.
11.De Farias R. F., Hybrid orbitals notation: Some misconceptions in an undergraduate basic chemistry course. African Journal of Chemical Education, 7 (2017) 2-8.