Szczegóły publikacji
Opis bibliograficzny
A quantum chemical study on the relative stability of diaminodinitroethylene isomers / Krzysztof K. Zborowski, Urszula LELEK-BORKOWSKA // Organics [Dokument elektroniczny]. — Czasopismo elektroniczne ; ISSN 2673-401X . — 2026 — vol. 7 iss. 1 art. no. 8, s. 1–11. — Wymagania systemowe: Adobe Reader. — Bibliogr. s. 9–11, Abstr. — Publikacja dostępna online od: 2026-02-10
Autorzy (2)
- Zborowski Krzysztof Kazimierz
- AGHLelek-Borkowska Urszula
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 166048 |
|---|---|
| Data dodania do BaDAP | 2026-03-06 |
| Tekst źródłowy | URL |
| DOI | 10.3390/org7010008 |
| Rok publikacji | 2026 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Creative Commons | |
| Czasopismo/seria | Organics |
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.
