Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT

Combining powder X-ray and neutron diffraction, the first crystallographic characterization of diacetylene (IUPAC designation 1,3-butadiyne) is presented and supplemented by Raman spectroscopy and periodic-DFT calculations. The structure is described in the space group Pnma, with a = 9.348 (2), b =...

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Bibliografische gegevens

Hoofdauteurs:	Larissa Lopes Cavalcante, Helen E. Maynard-Casely, Morgan L. Cable, Samuel G. Duyker, Edith C. Fayolle, Robert Hodyss, Brendan J. Kennedy, Tuan H. Vu, Courtney Ennis
Formaat:	Artigo
Taal:	Inglês
Gepubliceerd in:	International Union of Crystallography 2026-01-01
Reeks:	IUCrJ
Onderwerpen:	density functional theory molecular crystals intermolecular interactions properties of solids crystallization under non-ambient conditions materials science dragonfly mission
Online toegang:	https://journals.iucr.org/paper?S2052252525010486
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