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Center for Nonlinear Studies |
Time-dependent density functional theory is used to investigate optical excitation of novel Fe (II) coordination complexes with tetrazine and triazolo-tetrazine ligands. These compounds are near-infrared (NIR) absorbing secondary explosives with low laser initiation thresholds compared to PETN. Moreover, they are less sensitive to mechanical stimuli, making them the first class of compounds that are both safer to handle and easier to initiate with NIR lasers. Numerous ligand architectures are studied to determine relationships between molecular structure and linear absorption in order to tune the charge transfer band. By altering molecular substituents of the ligand scaffold, the CT band can be pushed farther into the NIR region of the spectrum. Calculated vertical excitations and geometrical structures are in excellent agreement with experiment, thereby validating our use of the TPSSh functional and 6-311G basis set.
Host: Chris Neale