Modeling the Active Fragment of a Catalyst in a Polyacrylonitrile Matrix

IF 0.5 4区工程技术 Q4 CHEMISTRY, MULTIDISCIPLINARY

Fibre Chemistry Pub Date : 2023-12-27 DOI:10.1007/s10692-023-10469-9

R. F. Vitkovskaya, I. G. Rumynskaya, S. D. Shagrov, S. V. Petrov

引用次数: 0

Abstract

A mathematical method for determining a catalyst surface is discussed. The bond angles in an Fe[O₂(NH₂)₃] fragment are determined. The geometry of the resulting complex is established. The effectiveness of using quantum-chemical modeling to study the active-site structure is examined.

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聚丙烯腈基质中催化剂活性片段建模

讨论了确定催化剂表面的数学方法。确定了 Fe[O2(NH2)3] 片段中的键角。确定了所得复合物的几何形状。探讨了使用量子化学模型研究活性位结构的有效性。

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

Fibre Chemistry 工程技术-材料科学：纺织

CiteScore

0.70

自引率

60.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Fibre Chemistry publishes original research and review articles in the field of man-made fibre production and application. The journal offers scientific and technical articles on the following aspects: chemistry, technology, machinery and economics of man-made production; the initial monomers and polymers; the properties of man-made fibres and their processing in various industry branches (textiles, rubber, composites, etc).