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 =...

Description complète

Détails bibliographiques

Auteurs principaux:	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
Format:	Artigo
Langue:	Inglês
Publié:	International Union of Crystallography 2026-01-01
Collection:	IUCrJ
Sujets:	density functional theory molecular crystals intermolecular interactions properties of solids crystallization under non-ambient conditions materials science dragonfly mission
Accès en ligne:	https://journals.iucr.org/paper?S2052252525010486
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!