title: Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes.
abstract: The synthesis and characterization of air stable Fe(II) coordination complexes with tetrazine and triazolo-tetrazine ligands and perchlorate counteranions have been achieved. Time-dependent density functional theory (TD-DFT) was used to model the structural, electrochemical, and optical properties of these materials. These compounds are secondary explosives that can be initiated with Nd:YAG laser light at lower energy thresholds than those of PETN. Furthermore, these Fe(II) tetrazine complexes have significantly lower sensitivity than PETN toward mechanical stimuli such as impact and friction. The lower threshold for laser initiation was achieved by altering the electronic properties of the ligand scaffold to tune the metal ligand charge transfer (MLCT) bands of these materials from the visible into the near-infrared region of the electromagnetic spectrum. Unprecedented decrease in both the laser initiation threshold and the mechanical sensitivity makes these materials the first explosives that are both safer to handle and easier to initiate than PETN with NIR lasers.
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Thomas W
authors.initials: TW
authors.lastname: Myers
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Josiah A
authors.initials: JA
authors.lastname: Bjorgaard
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Kathryn E
authors.initials: KE
authors.lastname: Brown
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: David E
authors.initials: DE
authors.lastname: Chavez
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Susan K
authors.initials: SK
authors.lastname: Hanson
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: R Jason
authors.initials: RJ
authors.lastname: Scharff
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Sergei
authors.initials: S
authors.lastname: Tretiak
authors.affiliation: M Division, ‡Theoretical Division, §W Division, and ∥Chemistry Division, Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545, United States.
authors.forename: Jacqueline M
authors.initials: JM
authors.lastname: Veauthier