Electrostatic field modulation of high-nitrogen heterocycles: a computational study on energy and stability

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-08-25 DOI:10.1007/s00894-025-06482-w

Peng Zhang, MengJie Bo, YuQin Chu, Yang Zhu, Peng Ma

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引用次数: 0

Abstract

Context

In this study, the effect of external electric field (EEF) on three kinds of high nitrogen heterocyclic compounds with different ring structures (PA-1 ~ 3, oxadiazole, triazole, and tetrazole) was investigated by quantum chemical calculation. By using B3LYP/6-311G + (d, p) theory and Laplace bond order (LBO) analysis, the trigger bond was determined, and further EEF was applied along the X/Y/Z axis (0–0.02 a.u.) to study its effects on molecular structure, electron distribution, and DOS. The results show that EEF in different directions has a significant effect on charge transfer and intermolecular interaction, which provides a theoretical basis for regulating energy output and thermal stability. This work highlights the potential of computational strategies in the design of energetic materials with controllable properties, and builds a bridge between theoretical prediction and practical application in high-energy systems.

Methods

The Gaussian 16 software has been chosen for simulation and computation in this study. The B3LYP functional and 6-311G + (d, p) basis set has been utilized for the calculation and simulation of external electric fields, with the strength ranging from 0 to 0.020 a.u. and an increment gradient of 0.005 a.u.

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高氮杂环的静电场调制：能量和稳定性的计算研究

本研究采用量子化学计算方法研究了外加电场对三种不同环结构的高氮杂环化合物（PA-1 ~ 3、恶二唑、三唑和四唑）的影响。通过B3LYP/6-311G + (d, p)理论和拉普拉斯键序（LBO）分析，确定了触发键，并进一步沿X/Y/Z轴（0-0.02 a.u）施加EEF，研究其对分子结构、电子分布和DOS的影响。结果表明，不同方向的电火花对电荷转移和分子间相互作用有显著影响，为调节能量输出和热稳定性提供了理论依据。这项工作突出了计算策略在设计具有可控特性的含能材料中的潜力，并在高能系统的理论预测和实际应用之间架起了一座桥梁。方法采用高斯16软件进行模拟计算。利用B3LYP泛函和6-311G + (d, p)基集进行外电场的计算和模拟，强度范围为0 ~ 0.020 a.u.，增量梯度为0.005 a.u.。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.