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Journals / Turkish Computational and Theoretical Chemistry / 2018 / Cilt: 2 - Sayı: 2

Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

Zinet ZAİM
Tuba ALAGÖZ SAYIN
Koray SAYIN
Duran KARAKAŞ
Pages
7–15
Publication Date
2018-12-15
DOI
—
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AI Summary & Key Takeaways

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

As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Chemical hardness of 62 molecules are calculated at different 18 levels.
📊
Key Findings & Data:No imaginary frequency is observed in optimization results for each level.
💡
Conclusion & Impact:As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Molecular Orbital Energy · Chemical Hardness · B3LYP

Abstract

Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.

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Cite This Article

ZAİM, Z., SAYIN, T. A., SAYIN, K., KARAKAŞ, D. (2018). Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness. Turkish Computational and Theoretical Chemistry, Cilt: 2 - Sayı: 2, 7–15. https://ajindex.com/articles/808177

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References (13)

  1. P. Jankowski, W. Wieczorek, P. Johansson, SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches, J Mol Model 23:6 (2017) 3-9
  2. Juan Frau, Noemi Hernández-Haro, Daniel Glossman-Mitnik, Computational prediction of the pKas of small peptides through Conceptual DFT descriptors, Chemical Physics Letters 671 (2017) 138–141
  3. Meryem Evecen, Hasan Tanak, DFT quantum chemical studies of (E)-4-Bromo-N-(2- chlorobenzylidene)-aniline, Appl. Phys. A, 123: 91 (2017) 1-6
  4. Samaneh Bagheri Novir, Seyed Majid Hashemianzadeh, Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells, Computational and Theoretical Chemistry 1102 (2017) 87–97
  5. Sadegh Kaviani, Mohammad Izadyar, Mohammad Reza Housaindokht Kaviani, A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+), Computational Biology and Chemistry 67 (2017) 114–121
  6. Mehmet Ferdi Fellah, A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite, Applied Surface Science 394 (2017) 9–15
  7. H. Moustafa, Mohamed E. Elshakre, Salwa Elramly, Electronic structure and nonlinear optical properties (NLO) of 2,4-di-aryl-1,5-benzothiazepine derivatives using DFT approach, Journal of Molecular Structure 1136 (2017) 25-36
  8. Subhajit Mukherjee, Venkata P. Reddy B., Ishani Mitra, Sankar Ch. Moi, In vitro kinetic based adduct formation mechanism of a cytotoxic Pt(II) complex with sulfur containing bio-relevant molecules and a theoretical approach, Polyhedron 124 (2017) 251–261
  9. Jonas Šarlauskas, Jelena Tamulienė, Narimantas Čėnas, Aziridinyl-substituted benzo-1,4-quinones: A preliminary investigation on the theoretical and experimental studies of their structure and spectroscopic properties, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 178 (2017) 136–141
  10. R. G. Pearson, Hard and Soft Acids and Bases, J. Am. Chem. Soc. 85 (1963) 3533
  11. John J Gilman, Chemica and physical “hardness”, Mat. Res. Innovat. 1 (1997) 71
  12. Robert G Parr, Ralph G Pearson, Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc. 105 (1983) 7512
  13. Mihai V. Putz, Nino Russo, Emilia Sicilia, On the Applicability of the HSAB Principle through the Use of Improved Computational Schemes for Chemical Hardness Evaluation, Jou