Journals / Middle East Journal of Science / 2022 / Cilt: 8 Sayı: 1

DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID

Pages
16–25
Publication Date
2022-06-17
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Electrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, (1A-3A).
📊
Key Findings & Data:The effects of the chemical structures of cationic parts of three complexes were examined in relation to the variable property of electron-donating ligands for ruthenium and iridium complexes were determined.
💡
Conclusion & Impact:Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Ionic Liquid · HOMO-LUMO · DFT calculation

Abstract

Electrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, (1A-3A). The effects of the chemical structures of cationic parts of three complexes were examined in relation to the variable property of electron-donating ligands for ruthenium and iridium complexes were determined. Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations.

🔖

Cite This Article

MERİÇ, N., BİNBAY, N. E., BİNBAY, V., KAYAN, C., AYDEMİR, M. (2022). DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID. Middle East Journal of Science, Cilt: 8 Sayı: 1, 16–25. https://ajindex.com/articles/931339

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (1)

  1. References 1. Gordon M.S., Schmidt M.W., “Advances in electronic structure theory: GAMESS a decade later”, In: “Theory and Applications of Computational Chemistry, the first forty years”, Dykstra C.E., Frenking G., Kim K.S., Scuseria G.E. (eds) Elsevier, Amsterdam, pp. 1167-1189, 2005. 2. Demircioğlu Z., Ersanlı C.C., Alpaslan G., “Calculations of Charge Transfer with DNA bases and Local&Global Chemical Activity by Computational Chemistry Method of (Z)-Ethyl 4-chloro-2-[2-(2-methoxyphenyl)hydrazono]-3-oxobutanoate Crystal”, Sinop University Journal of Natural Science, 4(2), 93-108, 2019. 3. Hohenberg P., Kohn W., “Inhomogeneous Electron Gas”, Physical Review, 136(3B), B864-B871, 1964. 4. Obot I.B., Macdonald D.D., Gasem Z.M., “Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview”, Corrosion Science, 99, 1-30, 2015. 5. Riley K.E., Merz K.M., “Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals”, The Journal of Physical Chemistry A, 111(27), 6044-6053, 2007. 6. Chaquin P. “Absolute electronegativity and hardness: An analogy with classical electrostatics suggests an interpretation of the Parr ‘electrophilicity index’ as a ‘global energy index’ leading to the ‘minimum electrophilicity principle”, Chemical Physics Letters, 458(1–3), 231-234, 2008. 7. Rafikova K., Binbay N.E., Meric N., Kerimkulova A., Zazybin A., Binbay V., Okumus V., Kayan C., Isık U., Arslan N., Aydemir M., “Biological assays and theoretical density functional theory calculations of Rh(I), Ir(III), and Ru(II) complexes of chiral phosphinite ligand”, Applied Organometallic Chemistry, 34, e5658, 2020. 8. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A., “General Atomic and Molecular Electronic Structure System”, Journal of Computational Chemistry, 14, 1347-1363, 1993. 9. Yanai T., Tew D.P., Handy N.C., “A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)”,Chemical Physics Letters, 393(1-3), 51-57, 2004. 10. Stevens W.J., Krauss M., Bash H., Jasien P.G., “Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms”, Canadian Journal of Chemistry, 70, 612-630, 1992. 11. N. Arslan, “Enantioselecti