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
{"title":"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","authors":"Maria G Babashkina,&nbsp;Tatyana M Burkhanova,&nbsp;Damir A Safin","doi":"10.1007/s12039-022-02104-7","DOIUrl":null,"url":null,"abstract":"<div><p>In this work detailed DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (<b>PhPyTrz</b>) are reported. The global reactivity descriptors and molecular electrostatic potential (MEP) were also revealed to probe the reactivity and determine the reactive centers of <b>PhPyTrz</b>. Some biological properties of <b>PhPyTrz</b> were evaluated using online tools. Corrosion inhibition properties of <b>PhPyTrz</b> 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 <b>PhPyTrz</b> exhibits the best corrosion inhibition towards Ni and Co. It was also revealed that the corrosion inhibition power of <b>PhPyTrz</b> decreases in water.</p><h3>Graphical abstract</h3><p>We report DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (<b>PhPyTrz</b>). Some biological properties of <b>PhPyTrz</b> were predicted. Corrosion inhibition properties of <b>PhPyTrz</b> both in gas phase and in the aqueous medium for some important metals used in implants were also estimated by DFT calculations.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":"134 4","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2022-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Sciences","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s12039-022-02104-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemistry","Score":null,"Total":0}
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.

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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。
求助全文
约1分钟内获得全文 去求助
来源期刊
Journal of Chemical Sciences
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.
期刊最新文献
Peripheral (anti)aromaticity in the singlet and triplet states of cyclopenta[fg]acenaphthylene, pyrrolo[2,1,5-cd]indolizine and 2a1 boracyclopenta[cd]indene: NICS scan approach High-resolution rovibrational cavity ring-down spectroscopy of (1200←0200) vibrational band of β-site-specific N2O isotopologue near 7.8 µm region Polythiophene, polypyrrole-NiO ternary hybrid nanocomposites: structural, morphological, dielectric and electrical properties Catalysis via bimetallic Pd-Sn nanoparticles: green oxidation of secondary benzyl alcohol in water in the absence of base Synthesis and Photoelectric Properties of D-A Conjugated Polymers of Benzothiadiazoles with Different Molecular Weights
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1