DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper

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dc.citation.epage25
dc.citation.issue1
dc.citation.spage20
dc.contributor.affiliationSuperior School of Applied Sciences
dc.contributor.affiliationUniversity of Abou Bekr Belkaid
dc.contributor.authorAttar, Tarik
dc.contributor.authorMessaoudi, Boulanouar
dc.contributor.authorBenhadria, Naceur
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2020-12-23T13:23:59Z
dc.date.available2020-12-23T13:23:59Z
dc.date.created2020-01-24
dc.date.issued2020-01-24
dc.description.abstractПроведені теоретичні дослідження виявлення слідів міді у водному розчині з використанням двох похідних тіосемікарбазидів як лігандів: 4-етил-3-тіосемікарбазиду і тіосемікарбазиду. Експериментальні дослідження проведені за допомогою адсорбційної інверсійної вольтамперометрії. Квантово-хімічні розрахунки виконані на базі 6-31G(d) у поєднанні з методом апроксимації локальної спінової щільності та реалізовані в пакеті програм Gaussian 09. Доведено наявність значної залежності між сумарною енергією комплексів міді та межею виявлення: чим стабільніший комплекс, тим нижча межа виявлення. Отримані результати добре узгоджуються з експериментальними висновками.
dc.description.abstractA theoretical study of the detection limit concept of copper traces in aqueous solution by using two thiosemicarbazides derivatives as ligands: 4-ethyl-3- thiosemicarbazide and thiosemicarbazide has been thoroughly investigated. The study was carried out experimentally by adsorptive stripping voltammetry. The quantum chemistry calculations, carried out at the 6-31G(d) basis set in conjunction with local spin density approximation method (LSDA), implemented in Gaussian 09 program package, show the existence of a very strong relationship between the total energy of copper complexes and the detection limit; thus, the more stable complex has the lower detection limit value. The obtained results are in a good agreement with the experimental findings.
dc.format.extent20-25
dc.format.pages6
dc.identifier.citationAttar T. DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper / Tarik Attar, Boulanouar Messaoudi, Naceur Benhadria // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 1. — P. 20–25.
dc.identifier.citationenAttar T. DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper / Tarik Attar, Boulanouar Messaoudi, Naceur Benhadria // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 1. — P. 20–25.
dc.identifier.doidoi.org/10.23939/chcht14.01.020
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/55773
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 1 (14), 2020
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dc.relation.urihttps://doi.org/10.1155/2016/5464373
dc.relation.urihttps://doi.org/10.13171/mjc.2.6.2014.22.02.30
dc.relation.urihttps://doi.org/10.1016/j.snb.2011.07.022
dc.relation.urihttps://doi.org/10.1016/j.bios.2011.11.012
dc.relation.urihttps://doi.org/10.23939/chcht12.02.147
dc.relation.urihttps://doi.org/10.1002/elan.201200302
dc.relation.urihttps://doi.org/10.1016/j.foodchem.2013.04.085
dc.relation.urihttps://doi.org/10.1016/j.jelechem.2015.10.009
dc.relation.urihttps://doi.org/10.1016/j.jelechem.2012.11.038
dc.relation.urihttps://doi.org/10.1016/j.jelechem.2015.07.023
dc.relation.urihttps://doi.org/10.1016/j.foodchem.2010.03.043
dc.relation.urihttps://doi.org/10.5012/jkcs.2013.57.5.568
dc.relation.urihttps://doi.org/10.1016/S0040-4020(02)00410-6
dc.relation.urihttps://doi.org/10.1002/jcc.540110404
dc.relation.urihttps://doi.org/10.1021/j100060a018
dc.relation.urihttps://doi.org/10.1021/ja983494x
dc.relation.urihttps://doi.org/10.1021/cr990029p
dc.relation.urihttps://doi.org/10.1063/1.436185
dc.relation.urihttps://doi.org/10.1103/PhysRev.140.A1133
dc.relation.urihttps://doi.org/10.1016/S0031-8914(34)90011-2
dc.relation.urihttps://doi.org/10.1016/j.theochem.2008.06.022
dc.relation.urihttps://doi.org/10.1021/jp0302865
dc.relation.urihttps://doi.org/10.1021/ja00326a036
dc.relation.urihttps://doi.org/10.1021/ja00279a008
dc.relation.urihttps://doi.org/10.1016/0009-2614(96)00469-1
dc.relation.urihttps://doi.org/10.1021/ja983394r
dc.relation.urihttps://doi.org/10.23939/chcht12.01.001
dc.rights.holder© Національний університет “Львівська політехніка”, 2020
dc.rights.holder© Attar T., Massaoudi B., Benhadria N., 2020
dc.subjectтіосемікарбазид
dc.subjectмежа виявлення
dc.subjectселективність
dc.subjectіндекси Фукуї
dc.subjectтеорія функціонала густини
dc.subjectthiosemicarbazide
dc.subjectdetection limit
dc.subjectselectivity
dc.subjectFukui indices
dc.subjectDFT calculations
dc.titleDFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper
dc.title.alternativeТеоретичні дослідження деяких похідних тіосемікарбазиду з міддю з використанням теорії функціонала густини
dc.typeArticle

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Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1