| DC Field | Value | Language |
|---|
| dc.contributor.author | Attar, Tarik | |
| dc.contributor.author | Messaoudi, Boulanouar | |
| dc.contributor.author | Benhadria, Naceur | |
| dc.date.accessioned | 2020-12-23T13:23:59Z | - |
| dc.date.available | 2020-12-23T13:23:59Z | - |
| dc.date.created | 2020-01-24 | |
| dc.date.issued | 2020-01-24 | |
| dc.identifier.citation | Attar 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.uri | https://ena.lpnu.ua/handle/ntb/55773 | - |
| dc.description.abstract | Проведені 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.abstract | A 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.extent | 20-25 | |
| dc.language.iso | en | |
| dc.publisher | Видавництво Львівської політехніки | |
| dc.publisher | Lviv Politechnic Publishing House | |
| dc.relation.ispartof | Chemistry & Chemical Technology, 1 (14), 2020 | |
| dc.relation.uri | https://doi.org/10.1155/2016/5464373 | |
| dc.relation.uri | https://doi.org/10.13171/mjc.2.6.2014.22.02.30 | |
| dc.relation.uri | https://doi.org/10.1016/j.snb.2011.07.022 | |
| dc.relation.uri | https://doi.org/10.1016/j.bios.2011.11.012 | |
| dc.relation.uri | https://doi.org/10.23939/chcht12.02.147 | |
| dc.relation.uri | https://doi.org/10.1002/elan.201200302 | |
| dc.relation.uri | https://doi.org/10.1016/j.foodchem.2013.04.085 | |
| dc.relation.uri | https://doi.org/10.1016/j.jelechem.2015.10.009 | |
| dc.relation.uri | https://doi.org/10.1016/j.jelechem.2012.11.038 | |
| dc.relation.uri | https://doi.org/10.1016/j.jelechem.2015.07.023 | |
| dc.relation.uri | https://doi.org/10.1016/j.foodchem.2010.03.043 | |
| dc.relation.uri | https://doi.org/10.5012/jkcs.2013.57.5.568 | |
| dc.relation.uri | https://doi.org/10.1016/S0040-4020(02)00410-6 | |
| dc.relation.uri | https://doi.org/10.1002/jcc.540110404 | |
| dc.relation.uri | https://doi.org/10.1021/j100060a018 | |
| dc.relation.uri | https://doi.org/10.1021/ja983494x | |
| dc.relation.uri | https://doi.org/10.1021/cr990029p | |
| dc.relation.uri | https://doi.org/10.1063/1.436185 | |
| dc.relation.uri | https://doi.org/10.1103/PhysRev.140.A1133 | |
| dc.relation.uri | https://doi.org/10.1016/S0031-8914(34)90011-2 | |
| dc.relation.uri | https://doi.org/10.1016/j.theochem.2008.06.022 | |
| dc.relation.uri | https://doi.org/10.1021/jp0302865 | |
| dc.relation.uri | https://doi.org/10.1021/ja00326a036 | |
| dc.relation.uri | https://doi.org/10.1021/ja00279a008 | |
| dc.relation.uri | https://doi.org/10.1016/0009-2614(96)00469-1 | |
| dc.relation.uri | https://doi.org/10.1021/ja983394r | |
| dc.relation.uri | https://doi.org/10.23939/chcht12.01.001 | |
| dc.subject | тіосемікарбазид | |
| dc.subject | межа виявлення | |
| dc.subject | селективність | |
| dc.subject | індекси Фукуї | |
| dc.subject | теорія функціонала густини | |
| dc.subject | thiosemicarbazide | |
| dc.subject | detection limit | |
| dc.subject | selectivity | |
| dc.subject | Fukui indices | |
| dc.subject | DFT calculations | |
| dc.title | DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper | |
| dc.title.alternative | Теоретичні дослідження деяких похідних тіосемікарбазиду з міддю з використанням теорії функціонала густини | |
| dc.type | Article | |
| dc.rights.holder | © Національний університет “Львівська політехніка”, 2020 | |
| dc.rights.holder | © Attar T., Massaoudi B., Benhadria N., 2020 | |
| dc.contributor.affiliation | Superior School of Applied Sciences | |
| dc.contributor.affiliation | University of Abou Bekr Belkaid | |
| dc.format.pages | 6 | |
| dc.identifier.citationen | Attar 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.doi | doi.org/10.23939/chcht14.01.020 | |
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| dc.relation.referencesen | [1] Bhattacharya P., Misra S., Hussain M., Scientifica, 2016, 2016, 1. https://doi.org/10.1155/2016/5464373 | |
| dc.relation.referencesen | [2] Attar T., Harek Y., Larabi L., Mediterr. J. Chem., 2014, 2, 691. https://doi.org/10.13171/mjc.2.6.2014.22.02.30 | |
| dc.relation.referencesen | [3] Mojtaba H., Ahmad R., Mohammad Y., Sens. Actuator. B, 2011, 160, 121. https://doi.org/10.1016/j.snb.2011.07.022 | |
| dc.relation.referencesen | [4] Xing X., Liu S., Yu J. et al., Biosens. Bioelectron., 2012, 31, 277. https://doi.org/10.1016/j.bios.2011.11.012 | |
| dc.relation.referencesen | [5] Farghaly O., Abdel-Hameed R., Abu-Nawwas A., Int. J. Electrochem. Sci., 2014, 9, 3287. | |
| dc.relation.referencesen | [6] Abu-Shandi K., Chem. Chem. Technol., 2018, 12, 147. https://doi.org/10.23939/chcht12.02.147 | |
| dc.relation.referencesen | [7] Yue W., Bange A., Riehl B. et al., Electroanalysis, 2012, 24, 1909. https://doi.org/10.1002/elan.201200302 | |
| dc.relation.referencesen | [8] Yardım Y., Gülcan M., Sentürk Z., Food Chem., 2013, 141, 1821. https://doi.org/10.1016/j.foodchem.2013.04.085 | |
| dc.relation.referencesen | [9] Idris A., Mabuba N., Arotiba O.:J. Electroanal. Chem., 2015, 758, 7. https://doi.org/10.1016/j.jelechem.2015.10.009 | |
| dc.relation.referencesen | [10] Ardila J., Oliveira G., Medeiros R. et al.:J. Electroanal. Chem., 2013, 690, 32. https://doi.org/10.1016/j.jelechem.2012.11.038 | |
| dc.relation.referencesen | [11] Illuminati S., Annibaldi A., Truzzi C. et al.:J. Electroanal. Chem., 2015, 755, 182. https://doi.org/10.1016/j.jelechem.2015.07.023 | |
| dc.relation.referencesen | [12] Abbasi S., Khani H., Tabaraki R., Food Chem., 2010, 123, 507. https://doi.org/10.1016/j.foodchem.2010.03.043 | |
| dc.relation.referencesen | [13] Attar T., Harek Y., Larabi L.:J. Korean. Chem. Soc., 2013, 57, 568. https://doi.org/10.5012/jkcs.2013.57.5.568 | |
| dc.relation.referencesen | [14] Frisch M., Trucks G., Schlegel H. et al., Gaussian 09, Revision A.02, Gaussian Inc Wallingford CT, 2009, 34. | |
| dc.relation.referencesen | [15] Domingo L., Aurell M., Perez P. et al., Tetrahedron, 2002, 58, 4417. https://doi.org/10.1016/S0040-4020(02)00410-6 | |
| dc.relation.referencesen | [16] Besler B., Merz K., Kollman P.:J. Comput. Chem., 1990, 11, 431. https://doi.org/10.1002/jcc.540110404 | |
| dc.relation.referencesen | [17] Sen K., Jorgenson C. (Eds.): Electronegativity, Structure and Bonding, Vol. 66, Springer Verlag, Berlin, Heidelberg, New York, London, Paris, Tokyo 1987. | |
| dc.relation.referencesen | [18] Pal S., RoyR., Chandra R.:J. Phys. Chem., 1994, 98, 2314. https://doi.org/10.1021/j100060a018 | |
| dc.relation.referencesen | [19] Parr R., von Szentpaly L., Liu S.:J. Am. Chem. Soc., 1999, 121, 1922. https://doi.org/10.1021/ja983494x | |
| dc.relation.referencesen | [20] Geerlings P., De Proft F., Langenaeker W., Chem. Rev., 2003, 103, 1793. https://doi.org/10.1021/cr990029p | |
| dc.relation.referencesen | [21] Parr R., DonnellyR., Levy M. et al.:J. Chem. Phys., 1978, 68, 3801. https://doi.org/10.1063/1.436185 | |
| dc.relation.referencesen | [22] Kohn W., Sham L.:J. Phys. Rev. A, 1965, 140, 1133. https://doi.org/10.1103/PhysRev.140.A1133 | |
| dc.relation.referencesen | [23] Parr R.G., Pearson R.G.:J. Am. Chem. Soc., 1983, 105, 7512. DOI: 10.1021/ja00364a005 | |
| dc.relation.referencesen | [24] Koopmans T., Physica, 1933, 1, 104. https://doi.org/10.1016/S0031-8914(34)90011-2 | |
| dc.relation.referencesen | [25]Jaramillo P., Domingo L., Chamorro E. et al.:J. Mol. Struct. Theochem., 2008, 865, 68. https://doi.org/10.1016/j.theochem.2008.06.022 | |
| dc.relation.referencesen | [26] Contreras R., Andres J., Safont V. et al.:J. Phys. Chem. A., 2003, 107, 5588. https://doi.org/10.1021/jp0302865 | |
| dc.relation.referencesen | [27] Parr R., Yang W.:J. Am. Chem. Soc., 1984, 106, 4049. https://doi.org/10.1021/ja00326a036 | |
| dc.relation.referencesen | [28] Yang W., Mortier W.:J. Am. Chem. Soc., 1986, 108, 5708. https://doi.org/10.1021/ja00279a008 | |
| dc.relation.referencesen | [29] De Proft F., Martin J., Geerlings P., Chem. Phys. Lett., 1996, 256, 400. https://doi.org/10.1016/0009-2614(96)00469-1 | |
| dc.relation.referencesen | [30] Nguyen L., Ngoc L., De Proft F. et al.:J. Am. Chem. Soc., 1999, 121, 5992. https://doi.org/10.1021/ja983394r | |
| dc.relation.referencesen | [31] Rakitskaya T., Truba A., Radchenko E. et al., Chem. Chem. Technol., 2018, 12, 1. https://doi.org/10.23939/chcht12.01.001 | |
| dc.citation.issue | 1 | |
| dc.citation.spage | 20 | |
| dc.citation.epage | 25 | |
| dc.coverage.placename | Львів | |
| dc.coverage.placename | Lviv | |
| Appears in Collections: | Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1
|
