ArticleJournal of molecular modeling2025
Evaluation of thermochemical characteristics of salts with pentazenium cation.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextUsing quantum-chemical and crystal modeling, the solid-state enthalpies of three hypothetical high-energy salts with the pentazenium cation N
methodsIn this work, broad set of DFT calculations were conducted through the software Gaussian 09: B3LYP/6-31G(d,p), B3LYP/aug-cc-PVDZ + GD2, M052X/aug-cc-pVTZ, and M062X/6-311 + + G(d,p). For crystal structure optimization, the atom-atom potential methods with PMC program (Packing of Molecules in Crystal) were used. Charges for molecular electrostatic potential were fitted by FitMEP, and enthalpies of formation in gas phase were assessed by CBS-4 M, G3B3, G4, and W1BD.
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