Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations

Abstract In this study, we determine the acidity constants of methylthymol blue (MTB) and association constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical and experimental means. The complexes were characterized using UV–Visible absorption spectroscopy combi...

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Autores principales:	Zolaikha Rasouli, Mehdi Irani, Sonia Jafari, Raouf Ghavami
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/dcaafce0468f4352a46d0a666e67ce40
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spelling	oai:doaj.org-article:dcaafce0468f4352a46d0a666e67ce402021-12-02T13:17:49ZStudy of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations10.1038/s41598-021-85940-w2045-2322https://doaj.org/article/dcaafce0468f4352a46d0a666e67ce402021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85940-whttps://doaj.org/toc/2045-2322Abstract In this study, we determine the acidity constants of methylthymol blue (MTB) and association constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical and experimental means. The complexes were characterized using UV–Visible absorption spectroscopy combined with soft/hard chemometrics methods and quantum chemical calculations. Quantum chemical calculations revealed that electronic transitions in the UV–Visible spectra of MTB have mixed n → π* and π → π* characters. The results of molar ratio and multivariate curve resolution alternating least squares (MCR-ALS) revealed the formation of successive 1:2 and 1:1 complexes (MI:MTB) for the ZnII and CuII systems. However, the formation of successive 1:1 and 2:1 complexes are suggested for FeII by the molar ratio and MCR-ALS. The majority of transitions observed in the UV–Visible spectra of the Zn(MTB) and Cu(MTB) complexes have ligand-to-ligand charge transfer (LLCT) characters. However, the transitions in the UV–Visible spectrum of the Fe(MTB) complex have LLCT and metal-to-ligand charge transfer (MLCT) characters. For the Fe2(MTB) complex, the lowest energy transition of has an LLCT character. However, its higher energy transitions are a mixture of LLCT, MLCT, and metal-to-metal charge transfer (MMCT) characters. The correlation between experimental and computed wavelengths revealed that the 1:1 complexes of ZnII and CuII prefer square pyramidal geometries. However, the FeII complexes always show octahedral geometry.Zolaikha RasouliMehdi IraniSonia JafariRaouf GhavamiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-17 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Zolaikha Rasouli Mehdi Irani Sonia Jafari Raouf Ghavami Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
description	Abstract In this study, we determine the acidity constants of methylthymol blue (MTB) and association constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical and experimental means. The complexes were characterized using UV–Visible absorption spectroscopy combined with soft/hard chemometrics methods and quantum chemical calculations. Quantum chemical calculations revealed that electronic transitions in the UV–Visible spectra of MTB have mixed n → π* and π → π* characters. The results of molar ratio and multivariate curve resolution alternating least squares (MCR-ALS) revealed the formation of successive 1:2 and 1:1 complexes (MI:MTB) for the ZnII and CuII systems. However, the formation of successive 1:1 and 2:1 complexes are suggested for FeII by the molar ratio and MCR-ALS. The majority of transitions observed in the UV–Visible spectra of the Zn(MTB) and Cu(MTB) complexes have ligand-to-ligand charge transfer (LLCT) characters. However, the transitions in the UV–Visible spectrum of the Fe(MTB) complex have LLCT and metal-to-ligand charge transfer (MLCT) characters. For the Fe2(MTB) complex, the lowest energy transition of has an LLCT character. However, its higher energy transitions are a mixture of LLCT, MLCT, and metal-to-metal charge transfer (MMCT) characters. The correlation between experimental and computed wavelengths revealed that the 1:1 complexes of ZnII and CuII prefer square pyramidal geometries. However, the FeII complexes always show octahedral geometry.
format	article
author	Zolaikha Rasouli Mehdi Irani Sonia Jafari Raouf Ghavami
author_facet	Zolaikha Rasouli Mehdi Irani Sonia Jafari Raouf Ghavami
author_sort	Zolaikha Rasouli
title	Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
title_short	Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
title_full	Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
title_fullStr	Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
title_full_unstemmed	Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
title_sort	study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/dcaafce0468f4352a46d0a666e67ce40
work_keys_str_mv	AT zolaikharasouli studyofinteractionofmetalionswithmethylthymolbluebychemometricsandquantumchemicalcalculations AT mehdiirani studyofinteractionofmetalionswithmethylthymolbluebychemometricsandquantumchemicalcalculations AT soniajafari studyofinteractionofmetalionswithmethylthymolbluebychemometricsandquantumchemicalcalculations AT raoufghavami studyofinteractionofmetalionswithmethylthymolbluebychemometricsandquantumchemicalcalculations
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Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations

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