Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.
Azuri I, Hirsch A, Reilly AM, Tkatchenko A, Kendler S, Hod O, Kronik L.
Azuri I, et al. Among authors: tkatchenko a.
Beilstein J Org Chem. 2018 Feb 9;14:381-388. doi: 10.3762/bjoc.14.26. eCollection 2018.
Beilstein J Org Chem. 2018.
PMID: 29507643
Free PMC article.
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. ...We also find that intramolecular contributions primarily involve the nitro and methyl groups. Finally, we present a prediction …
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotolue …