In silico studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine as a corrosion inhibitor for some important metals used in implants

IF 1.7 4区化学 Q3 Chemistry

Journal of Chemical Sciences Pub Date : 2022-10-11 DOI:10.1007/s12039-022-02104-7

Maria G Babashkina, Tatyana M Burkhanova, Damir A Safin

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引用次数: 0

Abstract

In this work detailed DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PhPyTrz) are reported. The global reactivity descriptors and molecular electrostatic potential (MEP) were also revealed to probe the reactivity and determine the reactive centers of PhPyTrz. Some biological properties of PhPyTrz were evaluated using online tools. Corrosion inhibition properties of PhPyTrz both in the gas phase and in the aqueous medium for some important metals used in implants were also estimated by means of DFT calculations. It was established that PhPyTrz exhibits the best corrosion inhibition towards Ni and Co. It was also revealed that the corrosion inhibition power of PhPyTrz decreases in water.

Graphical abstract

We report DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PhPyTrz). Some biological properties of PhPyTrz were predicted. Corrosion inhibition properties of PhPyTrz both in gas phase and in the aqueous medium for some important metals used in implants were also estimated by DFT calculations.

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6-苯基-3-(吡啶-2-基)-1,2,4-三嗪作为植入物中一些重要金属的缓蚀剂的硅片研究

本文报道了基于dft的6-苯基-3-(吡啶-2-基)-1,2,4-三嗪(PhPyTrz)的计算研究。利用全局反应性描述符和分子静电势(MEP)来探测PhPyTrz的反应性并确定其反应中心。利用在线工具对PhPyTrz的一些生物学特性进行了评价。通过DFT计算，估计了PhPyTrz在气相和水介质中对一些重要金属植入物的缓蚀性能。结果表明，PhPyTrz对Ni和Co的缓蚀性能最好，在水中PhPyTrz的缓蚀能力有所下降。本文报道了基于dft的6-苯基-3-(吡啶-2-基)-1,2,4-三嗪(PhPyTrz)的计算研究。预测了PhPyTrz的一些生物学特性。通过DFT计算，估计了PhPyTrz在气相和水相介质中对一些重要金属的缓蚀性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Sciences Chemistry-General Chemistry

CiteScore

2.90

自引率

5.90%

发文量

107

审稿时长

12 months

期刊介绍： Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.