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ДФТ дослідження деяких мідних комплексів та їх межа виявлення

Boulanouar Messaoudi 1, 2, Tarik Attar 1, 3, Naceur Benhadria 1, 4
Affiliation: 
1 Higher School of Applied Sciences, P.O. Box 165 RP, Tlemcen, 13000, Algeria; 2 Laboratory of Applied Thermodynamics and Molecular Modeling, Department of Chemistry, University of Abou Bekr Belkaïd, B.P. 119, Tlemcen, 13000, Algeria; 3 Laboratory ToxicoMed, University of Abou Bekr Belkaïd, B.P.119, Tlemcen, 13000, Algeria; 4 Laboratory of Inorganic Materials Chemistry and Application, Department of Materials Engineering, University of Science and Technology of Oran (USTO M. B), BP 1505, El M’naouar, 31000 Oran, Algeria; att_tarik@yahoo.fr
DOI: 
https://doi.org/10.23939/chcht16.02.185
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Keywords:

Abstract: 
Проведено теоретичне дослідження кореляції між низькою межею виявлення (LOD) методу адсорбційної вольтамперометрії (AdSV ) та енергією стабільності комплексів металічних елементів. За допомогою DFT-розрахунків досліджено комплексоутворення мікроелементів міді з використанням як хелатоутворюючих речовин трьох органічних молекул: морин, червоний пірогалол та тимолфталексон. Проведено квантово-хімічні розрахунки на рівні B3LYP/6-31G(d), реалізовані в програмному пакеті Gaussian 09. Одержана величина індексу електрофільності ω вказує на те, що всі досліджувані молекули мають тенденцію до обміну електроном з міддю. Негативні значення вільної енергії G та ентальпії H показують, що реакції комплексоутворення мають спонтанний характер і є екзотермічними. Згідно з DFT розрахунками встановлено, що комплекс мідь-червоний пірогалол з більш ефективною межею виявлення (0,07 нг∙мл-1) має найменшу загальну енергію (-5100,213 a.u). Доведена залежність між загальною енергією трьох комплексів та межами їх виявлення за методом AdSV. Чим стабільніший комплекс, тим краще граничне значення виявлення.
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