DFT Study of Some Copper Complexes and Their Detection Limit

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dc.citation.epage194
dc.citation.issue2
dc.citation.spage185
dc.contributor.affiliationHigher School of Applied Sciences
dc.contributor.affiliationUniversity of Abou Bekr Belkaid
dc.contributor.affiliationUniversity of Science and Technology of Oran
dc.contributor.authorMessaoudi, Boulanouar
dc.contributor.authorAttar, Tarik
dc.contributor.authorBenhadria, Naceur
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2024-01-22T11:13:04Z
dc.date.available2024-01-22T11:13:04Z
dc.date.created2022-03-16
dc.date.issued2022-03-16
dc.description.abstractПроведено 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.
dc.description.abstractA theoretical investigation was probed to shed light on the correlation between low detection limit (LOD) in AdSV technique and metal trace complexes stability energy. The study was conducted by means of DFT calculations of copper traces complexation by using three different organic molecules as chelating agents, such as: morin, red pyrogallol and thymolphtalexone. The quantum chemistry calculations were carried out at the B3LYP/6-31G(d) level implemented in Gaussian 09 program package. The results of the electrophilicity index ω indicate that all the studied molecules have a tendency to exchange electron with copper. The negative values of free energy G and enthalpy H show that the complexation reactions are spontaneous in nature and exothermic. According to DFT calculations, copper-red pyrogallol complex with better detection limit (0.07 ng•mL-1) has the lowest total energy (-5100.213 a.u.). Thus, there is a very strong relationship between the total energy of the three complexes and their detection limits in AdSV technique. Hence, the more stable complex has the better detection limit value.
dc.format.extent185-194
dc.format.pages10
dc.identifier.citationMessaoudi B. DFT Study of Some Copper Complexes and Their Detection Limit / Boulanouar Messaoudi, Tarik Attar, Naceur Benhadria // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2022. — Vol 16. — No 2. — P. 185–194.
dc.identifier.citationenMessaoudi B. DFT Study of Some Copper Complexes and Their Detection Limit / Boulanouar Messaoudi, Tarik Attar, Naceur Benhadria // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2022. — Vol 16. — No 2. — P. 185–194.
dc.identifier.doidoi.org/10.23939/chcht16.02.185
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/60978
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 2 (16), 2022
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dc.rights.holder© Національний університет “Львівська політехніка”, 2022
dc.rights.holder© Messaoudi B., Attar T., Benhadria N., 2022
dc.subjectмідний комплекс
dc.subjectмежа виявлення
dc.subjectселективність
dc.subjectіндекси Фукуі
dc.subjectDFT розрахунки
dc.subjectcopper complex
dc.subjectdetection limit
dc.subjectselectivity
dc.subjectFukui indices
dc.subjectDFT calculations
dc.titleDFT Study of Some Copper Complexes and Their Detection Limit
dc.title.alternativeДФТ дослідження деяких мідних комплексів та їх межа виявлення
dc.typeArticle

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Chemistry & Chemical Technology. – 2022. – Vol. 16, No. 2