Neighbourhood Sum-Based Structural Analysis for Sodalite System.

IF 2.5 4区化学 Q3 CHEMISTRY, ORGANIC

Current organic synthesis Pub Date : 2025-01-01 DOI:10.2174/0115701794320235240926054912

Konsalraj Julietraja, Arul Amirtha Raja Susai, Ammar Alsinai

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引用次数: 0

Abstract

Background: Sodalite is a type of zeolite with an intricate structure comprising a system of interrelated cages and tunnels. It is extensively used in sieving applications due to its unique structure and properties. As a result, it finds several uses in water and air purification, radioactive decontamination, detergents, and so on. Due to the potential positive environmental impact of sodalite materials, analysing the molecule at a structural level becomes the need of the hour.

Methods: Molecular descriptors form the basis of many convenient and cost-effective techniques for studying molecular structures. In this article, the neighbourhood sum-based descriptors are computed edge-partition techniques, simplifying the intricate structures with cages and tunnels into more simple graphs for mathematical convenience.

Results: This article presents the calculated analytical expressions for molecular descriptors, specifically focusing on various neighbourhood sum degree-based indices in sodalite structures.

Conclusion: The results presented in this article establish the dependence of the physical properties of a molecule on its underlying structure using the computed molecular descriptors. The graphical comparison of the results provides a visual representation of the behaviour of indices with respect to the molecular structure.

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基于邻域和的碳酸盐岩体系结构分析。

背景：钠石是一种具有复杂结构的沸石，包括一个相互关联的笼和隧道系统。由于其独特的结构和性能，它被广泛用于筛分应用。因此，它在水和空气净化、放射性去污、洗涤剂等方面有多种用途。由于钠石材料对环境的潜在积极影响，在结构水平上分析分子成为当务之急。方法：分子描述符是研究分子结构的许多方便和经济的技术的基础。在本文中，基于邻域和的描述符是计算边划分技术，将具有笼子和隧道的复杂结构简化为更简单的图，以方便数学计算。结果：本文给出了分子描述符的计算解析表达式，特别关注了钠石结构中基于邻域和度的各种指标。结论：本文提出的结果建立了分子的物理性质依赖于其底层结构使用计算分子描述符。结果的图形比较提供了相对于分子结构的指数行为的直观表示。

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

Current organic synthesis 化学-有机化学

CiteScore

3.40

自引率

5.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.