Basicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach

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dc.citation.epage236
dc.citation.issue2
dc.citation.spage221
dc.contributor.affiliationUniversity of Abbas Laghrour Khenchela
dc.contributor.affiliationUniversity of Batna
dc.contributor.authorAichi, Mohammed
dc.contributor.authorHafied, Meriem
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2024-02-12T08:30:27Z
dc.date.available2024-02-12T08:30:27Z
dc.date.created2023-03-16
dc.date.issued2023-03-16
dc.description.abstractЦе дослідження дозволяє вивчити взаємодію кислоти Льюїса (AlH3) й основ Льюїса: CO; H2O; NH3; PH3; PC13; H2S; CN–; OH–; O2–2; F–; N(CH3)3; N2; N2H4; N2H2; C5H5N; C6H5-NH2. За допомогою розрахунків теорії DFT з функціоналом B3LYP з використанням базового набору 6-31G(d,p) і з метою перевірки впливу як донора, так і акцептора на утворення різних адуктів ми зосередилися головним чином на розрахунку енергетичної щілини ∆EВЗМО НВМО, енергії Гіббса ∆G, кута (θ) в основі AlH3 та величини енергії взаємодії Einter. Також розраховані кілька параметрів реакційної здатності (індекс електрофільності (ω), нуклеофільність (N), хімічний потенціал (μ), жорсткість (η) і поляризовність (α)), щоб визначити слабку взаємодію та розрізнити нуклеофільність і основність різних основ Льюїса. Результати показали, що електронне перенесення заряду оцінюється як важливе в системах, де встановлено взаємодію між Al та аніонними основами, а сила донора електронів є передбачуваною для O–2, F–, OH– і CN–. Організація псевдотетраедричних адуктів залежить від геометричних параметрів (довжини зв’язку та кута θ) й енергій Гіббса ∆G, які характеризують головну стабільність.
dc.description.abstractThis study permits to explore the interactions involved in Lewis acid (AlH3) and Lewis bases: CO; H2O; NH3; PH3; PC13; H2S; CN–; OH–; O2–2; F–; N(CH3)3; N2; N2H4; N2H2; C5H5N; C6H5-NH2. By means of DFT theory calculations with B3LYP functional using 6-31G(d,p) basis set and in order to check the effects of both the donor and the acceptor in the establishment of the different adducts we focused mainly on the calculation of the energetic gap ∆EHOMO-LUMO, Gibbs energies ∆G, the angle (θ) in AlH3-base and the interaction energy values Einter. The several parameters of the reactivity (electrophilicity index (ω), nucleophilicity (N), chemical potential (μ), hardness (η), and polarizability (α)) are also calculated to define the weak interaction as well as to distinguish between the nucleophilicity and basicity of different Lewis bases. The results showed that the electronic charge transfer is estimated to be important in the systems where the interaction is established between Al and anionic bases, and the electron donor power is predictable for O–2, F–, OH–, and CN–. The pseudo-tetrahedral adduct arrangements depend on the parameter geometries (bond length interaction and θ angle) and Gibbs energies ∆G characterizing the main stability.
dc.format.extent221-236
dc.format.pages16
dc.identifier.citationAichi M. Basicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach / Mohammed Aichi, Meriem Hafied // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2023. — Vol 17. — No 2. — P. 221–236.
dc.identifier.citationenAichi M. Basicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach / Mohammed Aichi, Meriem Hafied // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2023. — Vol 17. — No 2. — P. 221–236.
dc.identifier.doidoi.org/10.23939/chcht17.02.221
dc.identifier.issn1996-4196
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/61233
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 2 (17), 2023
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dc.relation.referencesen[1] Hankinson, D.J.; Almlöf, J.; Leopold, K.R. A Direct Comparison betweenStructure Correlations and Reaction Paths. J. Phys. Chem. 1996, 100, 6904-6909.https://doi.org/10.1021/jp960353d
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dc.relation.referencesen[3] Brown, T.; LeMay, H.; Bursten, B.; Murphy, C.;Woodward, P.; Stoltzfus, M. Chemistry: The Central Science; Pearson Prentice Hall, 2005.
dc.relation.referencesen[4] Swain, C.G.; Scott,C.B. Quantitative Correlation of Relative Rates. Comparison of Hydroxide Ion with Other Nucleophilic Reagents toward Alkyl Halides, Esters, Epoxides and Acyl Halides. J. Am. Chem. Soc. 1953, 75, 141-147.https://doi.org/10.1021/ja01097a041
dc.relation.referencesen[5] Pearson, R.G.; Sobel, H.; Songstad, J. Nucleophilic Reactivity Constants toward Methyl Iodide and Trans-Dichlorodi (Pyridine) Platinum (II). J. Am. Chem. Soc. 1968, 90, 319-326. https://doi.org/10.1021/ja01004a021
dc.relation.referencesen[6] Gupta, K.; Roy, D.R.; Subramanian, V.; Chattaraj, P.K. Are Strong Brønsted Acids Necessarily Strong Lewis Acids?J. mol. Struc.-THEOCHEM2007, 812, 13-24. https://doi.org/10.1016/j.theochem.2007.02.013
dc.relation.referencesen[7] Geerlings, P.; De Proft, F.; Langenaeker, W. Conceptual Density Functional Theory. Chem. Rev. 2003, 103, 1793-1874. https://doi.org/10.1021/cr990029p
dc.relation.referencesen[8] Forgacs, G.; Colonits, M.; Hargtitai, I. The Gas-Phase Mole-cular Structure of 1-Fluorosilatrane from Electron Diffraction. Struct. Chem. 1990, 1, 245-250.https://doi.org/10.1007/BF00674268
dc.relation.referencesen[9] Rad, A.S.; Shadravan, A.; Soleymani, A.A.;Motaghedi, N. Lewis Acid-Base Surface Interaction of Some Boron Compounds with N-Doped Graphene; First Principles Study.Curr. Appl. Phys. 2015, 15, 1271-1277. https://doi.org/10.1016/j.cap.2015.07.018
dc.relation.referencesen[10] Aichi, M.; Hafied, M.; Dibi, A. Theoretical Study of Pentava-lent Halosiliconates: Structure and Charge Delocalization.J. Struct. Chem. 2021, 62, 824-834. https://doi.org/10.1134/S0022476621060020
dc.relation.referencesen[11] Adams, R.D.; Captain, B.; Fu W.; Smith, M.D. Lewis Ac-id−Base Interactions between Metal Atoms and Their Applications for the Synthesis of Bimetallic Cluster Complexes. J. Am. Chem. Soc. 2002, 124, 5628-5629. https://doi.org/10.1021/ja017486j
dc.relation.referencesen[12] Jensen, W. The Lewis Acid-Base Concepts: An Overview; John Wiley Sons: New York, 1982.
dc.relation.referencesen[13] Poleshchuk, O.K.; Branchadell, V.; Fateev, A.V.; Legon, A.C. SO3 Complexes with Nitrogen Containing Ligands as the Object of Nuclear Quadrupole Interactions and Density Functional Theory Calculations. J. Mol. Struc.-THEOCHEM2006, 761, 195-201. https://doi.org/10.1016/j.theochem.2005.12.032
dc.relation.referencesen[14] Poleshchuk, O.K.; Branchadell, V.; Brycki, B. HFI and DFT Study of the Bonding in Complexes of Halogen and Interhalogen Diatomics with Lewis Base. J. Mol. Struc.-THEOCHEM2006, 760, 175-182. https://doi.org/10.1016/j.theochem.2005.10.016
dc.relation.referencesen[15] Wiśniewski, M.; Gauden, Pearson's, P.A. Hard-Soft Acid-Base Principle as a Means of Interpreting the Reactivity of Carbon Materials. Adsorpt. Sci. Technol. 2006, 24, 389-402. https://doi.org/10.1260/026361706779849744
dc.relation.referencesen[16] Fukui, K.; Yonezawa, T.; Shingu, H. A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons.J. Chem. Phys. 1952, 20, 722. https://doi.org/10.1063/1.1700523
dc.relation.referencesen[17] Parr, R.G.; Szentpaly, L.V.; Liu, S. Electrophilicity Index.J. Am. Chem. Soc.1999, 121, 1922-1924. https://doi.org/10.1021/ja983494x
dc.relation.referencesen[18] Parr, R.G.; Pearson, R.G. Absolute Hardness: Companion Parameter to Absolute Electronegativity.J. Am. Chem. Soc.1983, 105, 7512-7516. https://doi.org/10.1021/ja00364a005
dc.relation.referencesen[19] Senet, P. Chemical Hardnesses of Atoms and Molecules from Frontier Orbitals. Chem. Phys. Lett. 1997, 275, 527-532. https://doi.org/10.1016/S0009-2614(97)00799-9
dc.relation.referencesen[20] Gázquez, J. L.; Cedillo, A.; Vela, A. Electrodonating and Electroaccepting Powers. J. Phys. Chem. A2007, 111, 1966-1970. https://doi.org/10.1021/jp065459f
dc.relation.referencesen[21] Domingo, L.R.; Chamorro, E.; Pérez, P.J. Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reac-tions. A Theoretical Study. J. Org. Chem. 2008, 73, 4615-4624. https://doi.org/10.1021/jo800572a
dc.relation.referencesen[22] Lewis, G.N. Valence and the Structure of Atoms and Mole-cules, Chemical Catalog Company. New York, 1923.
dc.relation.referencesen[23] Abboud, J.-L.M.; Alkorta, I.; Dávalos, J.Z.; Gal, J.-F.; Herre-ros, M.; Maria, P.-C.; Mó, O.; Molina, M.T.; Notario, R.; Yáñez, M. The P4•••Li+ Ion in the Gas Phase:  A Planetary System. J. Am. Chem. Soc. 2000, 122, 4451-4454. https://doi.org/10.1021/ja9937324
dc.relation.referencesen[24] Cohen, A.; Mori-Sánchez, P.; Yang, W. Challenges for Density Functional Theory. Chem. Rev. 2012, 112, 289-320. https://doi.org/10.1021/cr200107z
dc.relation.referencesen[25] Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Petersson, G.A.; Nakatsuji, H. et al. Gaussian 09: Gaussian Inc, Wallingford CT, 2016.
dc.relation.referencesen[26] Salvatori, T.; Dozzi, G.; Cucinella S. Synthesis of N-(Dimethylamino)propyliminodialanes. Inorganica Chim. Ac-ta1980,38, 263-265. https://doi.org/10.1016/S0020-1693(00)91970-4
dc.relation.referencesen[27] Arnett, E.M.; Quirk, R.P.; Burke, J.J. Weak Bases in Strong Acids. III. Heats of Ionization of Amines in Fluorosulfuric and Sulfuric Acids. New General Basicity Scale. J. Am. Chem. Soc.1970, 92, 1260-1266. https://doi.org/10.1021/ja00708a026
dc.relation.referencesen[28] Gold, V. Glossary of Terms Used in Physical Organic Chemistry. Pure Appl. Chem. 1983, 55, 1281-1371. https://doi.org/10.1351/pac198355081281
dc.relation.referencesen[29] Gal, J.F.; Maria, P.C.; Raczynska, E.D. Thermochemical Aspects of Proton Transfer in the Gas Phase. J. Mass Spectrum. 2001, 36, 699-716. https://doi.org/10.1002/jms.202
dc.relation.referencesen[30] Padmaja, L.; Ravikumar, C.; Sajan, D. Density Functional Study on the Structural Conformations and Intramolecular Charge Transfer from the Vibrational Spectra of the Anticancer Drug Com-bretastatin-A2. J. Raman Spectroscopy2009, 40, 419-428. https://doi.org/10.1002/jrs.2145
dc.relation.referencesen[31] Depmeier, W.; Schmid, H.; Setter, N.; Werk, M.L. Structure of cubic Aluminate Sodalite, Sr8[Al12O24](CrO4)2. Acta Cryst. 1987, P.43, 2251-2255 https://doi.org/10.1107/S0108270187088188
dc.relation.referencesen[32] Fiacco, D.L.; Mo, Y.; Hunt, S.W.; Ott, M.E.; Roberts, A.; Leopord, K.R. Dipole Moments of Partially Bound Lewis Ac-id−Base Adducts. J. Pys. Chem A2001, 105, 484-493. https://doi.org/10.1021/jp0031810
dc.relation.referencesen[33] Weinhold, F. Natural Bond Orbital Methods. In Encyclopedia of Computational Chemistry, vol.3; John Wiley & Sons, Inc., New York, 1998.
dc.relation.urihttps://doi.org/10.1021/jp960353d
dc.relation.urihttps://doi.org/10.1063/5.0026168
dc.relation.urihttps://doi.org/10.1021/ja01097a041
dc.relation.urihttps://doi.org/10.1021/ja01004a021
dc.relation.urihttps://doi.org/10.1016/j.theochem.2007.02.013
dc.relation.urihttps://doi.org/10.1021/cr990029p
dc.relation.urihttps://doi.org/10.1007/BF00674268
dc.relation.urihttps://doi.org/10.1016/j.cap.2015.07.018
dc.relation.urihttps://doi.org/10.1134/S0022476621060020
dc.relation.urihttps://doi.org/10.1021/ja017486j
dc.relation.urihttps://doi.org/10.1016/j.theochem.2005.12.032
dc.relation.urihttps://doi.org/10.1016/j.theochem.2005.10.016
dc.relation.urihttps://doi.org/10.1260/026361706779849744
dc.relation.urihttps://doi.org/10.1063/1.1700523
dc.relation.urihttps://doi.org/10.1021/ja983494x
dc.relation.urihttps://doi.org/10.1021/ja00364a005
dc.relation.urihttps://doi.org/10.1016/S0009-2614(97)00799-9
dc.relation.urihttps://doi.org/10.1021/jp065459f
dc.relation.urihttps://doi.org/10.1021/jo800572a
dc.relation.urihttps://doi.org/10.1021/ja9937324
dc.relation.urihttps://doi.org/10.1021/cr200107z
dc.relation.urihttps://doi.org/10.1016/S0020-1693(00)91970-4
dc.relation.urihttps://doi.org/10.1021/ja00708a026
dc.relation.urihttps://doi.org/10.1351/pac198355081281
dc.relation.urihttps://doi.org/10.1002/jms.202
dc.relation.urihttps://doi.org/10.1002/jrs.2145
dc.relation.urihttps://doi.org/10.1107/S0108270187088188
dc.relation.urihttps://doi.org/10.1021/jp0031810
dc.rights.holder© Національний університет “Львівська політехніка”, 2023
dc.rights.holder© Aichi M., Hafied M., 2023
dc.subjectкислотно-основна взаємодія Льюїса
dc.subjectстійкість
dc.subjectDFT
dc.subjectаналіз NBO
dc.subjectLewis acid-base interaction
dc.subjectstability
dc.subjectDFT
dc.subjectNBO analysis
dc.titleBasicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach
dc.title.alternativeЕфект основності та нуклеофільності в перенесенні заряду адуктів AlH3-основ: теоретичний підхід
dc.typeArticle

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Chemistry & Chemical Technology. – 2023. – Vol. 17, No. 2