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Journals / Turkish Computational and Theoretical Chemistry / 2018 / Volume: 2 Issue: 2

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

Zinet Zaim
Tuba Alagöz Sayın
Koray Sayın
Duran Karakaş
Pages
—
Publication Date
2018-12-15
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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.
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Key Findings & Data:No imaginary frequency is observed in optimization results for each level.
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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

Zaim, Z., Sayın, T. A., Sayın, K., Karakaş, D. (2018). Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness. Turkish Computational and Theoretical Chemistry, Volume: 2 Issue: 2. https://doi.org/10.33435/tcandtc.379540

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References (25)

  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, Journal of Computational Chemistry 25 (2004) 994-1003.
  14. K. Sayin, S. E. Kariper, T. A. Sayin, D. Karakaş, Theoretical spectroscopic study of seven zinc (II) complex with macrocyclic Schiff-base ligand. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 133 (2014) 348-356.
  15. W. Loued, J. Wéry, A. Dorlando, K. Alimi, A combined study based on experimental analyses and theoretical calculations on properties of poly (lactic acid) under annealing treatment, Journal of Molecular Structure 1081 (2015) 486–493
  16. Huicen Zhu, Weimin Guo, Zhemin Shen, Qingli Tang, Wenchao Ji, Lijuan Jia, QSAR models for degradation of organic pollutants in ozonation process under acidic condition, Chemosphere 119 (2015) 65–71.
  17. Walaa H. Mahmoud, Nessma F. Mahmoud, Gehad G. Mohamed, Ashraf A. El-Bindary, Adel Z. El-Sonbati, Supramolecular structural, thermal properties and biological activity of 3-(2-methoxyphenoxy)propane-1,2-diol metal complexes, Journal of Molecular Structure 1086 (2015) 266–275.
  18. A.Z. El-Sonbati, M.A. Diab, A.A. El-Bindary, M.M. Ghoneim, M.T. Mohesien, M.K. Abd El-Kader, Polymeric complexes — LXI. Supramolecular structure, thermal properties, SS-DNA binding activity and antimicrobial activities of polymeric complexes of rhodanine hydrazone compounds, Journal of Molecular Liquids 215 (2016) 711–739.
  19. A.Z. El-Sonbati, M. A. Diab, A. A. El-Bindary, M. A. El-Mogazy, Polymer complexes. LXVI, thermal, spectroscopic studies and supramolecular structure of N-[β-(ethylamino)] acrylamide polymer complexes, Journal of Molecular Liquids, 219 (2016) 1044-1057.
  20. A. A. El-Bindary, M. M. Ghoneim, M. A. Diab, A. Z. El-Sonbati, L. S. Serag, Thermodynamic studies of N-allylrhodanine derivatives and their metal complexes, Journal of Molecular Liquids 223 (2016) 448-461.
  21. M. A. Diab, A. Z. El-Sonbati, A. A. El-Bindary, S. M. Morgan, M. A. El-Kader, Geometrical structures, molecular docking, spectroscopic characterization of mixed ligand and Schiff base metal complexes, Journal of Molecular Liquids, 218 (2016) 571-585.
  22. R. D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford CT, 2009.
  23. Gaussian 09, Revision D.01 Linux (Gaussian Inc., Wallingford, CT, USA) 2009.
  24. Gaussian 09, Revision A.02 Windows (Gaussian Inc., Wallingford, CT, USA) 2009.
  25. Ralph G Pearson, Absolute electronegativity and Hardness: Applicaiton to Inorganic Chemistry, Inorganic Chemistry 27 (1988) 734-740.