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Research Article Open access CC BY 4.0

A Quantum Chemical Study on the Relative Stability of Diaminodinitroethylene Isomers

Krzysztof K. Zborowski, Urszula Lelek-Borkowska

Organics · pp. 8–8 · Published 10 Feb 2026

10.3390/org7010008

Abstract

This study aims to investigate the relative stability of the diaminodinitroethylene isomers (cis, trans, and gem). To achieve this goal, calculations at several levels of theory were carried out. The B3LYP, PBE0, and CAM-B3LYP functionals, based on density functional theory (DFT), were used. G4 and MP2 calculations were also executed. All calculation methods predicted that the gem isomer is the most stable, while the cis isomer is the least stable. The energy order obtained for the isomers studied was rationalized by analysis of the detected intramolecular hydrogen bonding, electron delocalization, charge distribution, and changes in atomic energies in the structures studied. The origins of the superior stability of the gem isomer are demonstrated and justified.

Density functional theory Quantum chemical Chemistry Intramolecular force Stability (learning theory) Computational chemistry Atomic charge Charge (physics)

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