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

Authors

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

Published in

Journal of molecular modeling. Volume 31. Issue 9. Pages 255. Aug 25, 2025. Epub Aug 25, 2025.

Abstract

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.
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.

PMID:
40853515
Bibliographic data and abstract were imported from PubMed on 25 Aug 2025.

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