Open AccessCharacterisation of fac-tris [2-phenylpyridinato-C2, N]iridium(III) by inelastic neutron scattering spectroscopy and periodic density functional theory
Author(s) -
Stewart F. Parker
Publication year - 2019
Publication title -
journal of physics communications
Language(s) - English
Resource type - Journals
ISSN - 2399-6528
DOI - 10.1088/2399-6528/ab2921
Subject(s) - iridium , density functional theory , tetragonal crystal system , van der waals force , intermolecular force , crystallography , chemistry , molecule , inelastic neutron scattering , tris , materials science , scattering , neutron scattering , computational chemistry , crystal structure , physics , optics , organic chemistry , biochemistry , catalysis
fac -Tris[2-phenylpyridinato- C 2 , N ]iridium(III) (tris-(2-phenylpyridine) iridium, [Ir(ppy) 3 ]), is a metal complex with applications that range from its use in organic light emitting diodes, to its acting as an efficient photocatalyst for a variety of organic reactions. In this paper the INS spectrum of this material is recorded for the first time and it is analysed by periodic density functional theory calculations of both its trigonal and tetragonal polymorphs. The differences between the calculated INS spectra of the trigonal and tetragonal forms and the isolated molecule demonstrate that the intermolecular interactions play a significant role. This is surprising for what is, nominally, a van der Waals solid.