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

被引：8

作者：

Babashkina, Maria G. ^{[1
]}

Burkhanova, Tatyana M. ^{[1
,2
]}

Safin, Damir A. ^{[1
,2
]}

机构：

[1] Kurgan State Univ, Adv Mat Ind & Biomed Lab, Sovetskaya Str 63-4, Kurgan 640020, Russia

[2] Ural Fed Univ, Sci & Educ & Innovat Ctr Chem & Pharmaceut Techno, Mira Str 19, Ekaterinburg 620002, Russia

来源：

JOURNAL OF CHEMICAL SCIENCES | 2022年 / 134卷 / 04期

关键词：

Polycyclic compound; triazine; corrosion inhibitor; computational study; DFT; implant; MOLECULAR-ORBITAL METHODS; HYDROGEN-BOND PATTERNS; 2,4,6-TRIS(2-PYRIMIDYL)-1,3,5-TRIAZINE TPYMT; COORDINATION CHEMISTRY; RENAISSANCE; COMPLEX; INDEX; SET;

D O I：

10.1007/s12039-022-02104-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：11

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