计算苯基链的匹配多项式和独立多项式

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-12-26 DOI:10.1002/qua.70002

Hanlin Chen, Xiang Gao

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引用次数: 0

摘要

苯基是有机化学中一种重要的结构基序，具有良好的电子离域性和稳定性。本文首先利用转移矩阵技术给出了计算任意苯基链的匹配多项式和独立多项式的约简公式。然后推导了苯链细谷指数和梅里菲尔德-西蒙斯指数的计算公式。此外，我们还得到了随机苯链的Hosoya指数和Merrifield-Simmons指数的期望值。

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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Computing the Matching Polynomials and Independence Polynomials of Phenylene Chains

Phenylene, a significant structural motif in organic chemistry, exhibits remarkable electron delocalization and stability. In this paper, we first present reduction formulas for computing the matching polynomial and the independence polynomial of any phenylene chain using the transfer matrix technique. We then derive computational formulas for the Hosoya index and the Merrifield–Simmons index of phenylene chains. Additionally, we obtain the expected values of the Hosoya index and the Merrifield–Simmons index for a random phenylene chain.

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.