Utilizing molecular geometry, pKa, NMR, and IR data to assess the accuracy of quantum mechanics-derived thermodynamic parameters in evaluating antioxidant activity DOI Creative Commons
Mert Metin, Tomonori Kawano

Results in Chemistry, Год журнала: 2023, Номер 7, С. 101263 - 101263

Опубликована: Дек. 13, 2023

In the current scientific milieu, a plethora of studies explores intricacies unravelling antioxidant capacities inherent in novel compounds, employing sophisticated tool quantum chemistry. However, despite strides made this field, it is widely acknowledged that chemical computations are not immune to imperfections, particularly when applied diverse array systems. The challenges extend critical task discerning reliability suspected thermodynamic data, pivotal aspect assessment candidates. This report endeavours address pressing question how establish trustworthiness data derived from mechanical computations. Rather than solely relying on approaches, our proposed methodology advocates for an inclusive strategy incorporates additional experimental parameters bolster overall credibility assessment. With specific focus nicotine and Trolox, we aim transcend limitations singular computational methods. By juxtaposing quantum-derived with supplementary evidence, aspire forge comprehensive framework capable robustly evaluating

Язык: Английский

Bacterial Nicotine Derivatives as Green Corrosion Inhibitors: A Quantum Mechanical Perspective DOI
Mert Metin, Tomonori Kawano,

Tadashi Okobira

и другие.

Chemistry Africa, Год журнала: 2023, Номер 7(1), С. 229 - 241

Опубликована: Авг. 14, 2023

Язык: Английский

Процитировано

3

Utilizing molecular geometry, pKa, NMR, and IR data to assess the accuracy of quantum mechanics-derived thermodynamic parameters in evaluating antioxidant activity DOI Creative Commons
Mert Metin, Tomonori Kawano

Results in Chemistry, Год журнала: 2023, Номер 7, С. 101263 - 101263

Опубликована: Дек. 13, 2023

In the current scientific milieu, a plethora of studies explores intricacies unravelling antioxidant capacities inherent in novel compounds, employing sophisticated tool quantum chemistry. However, despite strides made this field, it is widely acknowledged that chemical computations are not immune to imperfections, particularly when applied diverse array systems. The challenges extend critical task discerning reliability suspected thermodynamic data, pivotal aspect assessment candidates. This report endeavours address pressing question how establish trustworthiness data derived from mechanical computations. Rather than solely relying on approaches, our proposed methodology advocates for an inclusive strategy incorporates additional experimental parameters bolster overall credibility assessment. With specific focus nicotine and Trolox, we aim transcend limitations singular computational methods. By juxtaposing quantum-derived with supplementary evidence, aspire forge comprehensive framework capable robustly evaluating

Язык: Английский

Процитировано

1