A careful scrutiny of the aromaticity in anionic polynitrogen clusters

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-06-10 DOI:10.1039/d5cp01974e

Gourhari Jana, Pratim Chattaraj

引用次数: 0

Abstract

The aromaticity of polynitrogen clusters plays a crucial role in defining their stability and potential applications in high-energy materials. In this study, we provide a comprehensive assessment of the aromatic character of N42- and N64- using a multifaceted approach that combines nucleus-independent chemical shift (NICS) analysis and the zz component of the magnetic shielding tensor. To further unravel the intricate electronic structures of these clusters, we employ state-of-the-art electronic descriptors, including the electron localization function (ELF) and adaptive natural density partitioning (AdNDP). Moreover, the propensity of these polynitrogen species for π-stacking interactions is meticulously evaluated using the Localized Orbital Locator Integrated Pi Over Plane (LOLIPOP) method. Our findings offer valuable insights into the fundamental electronic nature of polynitrogen clusters, shedding light on their stability and potential for supramolecular assembly.

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阴离子多氮团簇芳香性的仔细研究

多氮团簇的芳香性对其稳定性和在高能材料中的潜在应用起着至关重要的作用。在这项研究中，我们利用结合核无关化学位移（NICS）分析和磁屏蔽张量的zz分量的多方面方法，对N42-和N64-的芳香特性进行了综合评估。为了进一步揭示这些团簇复杂的电子结构，我们采用了最先进的电子描述符，包括电子定位函数（ELF）和自适应自然密度划分（AdNDP）。此外，利用局域轨道定位器集成π Over Plane （LOLIPOP）方法仔细评估了这些多氮物质的π堆积相互作用倾向。我们的发现为多氮团簇的基本电子性质提供了有价值的见解，揭示了它们的稳定性和超分子组装的潜力。

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

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.