U.S. Department of EnergyOffice of Scientific and Technical Information
Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study
Abstract
Time-dependent density functional theory was used to investigate optical absorption of novel Fe(II) coordination complexes with tetrazine ligands. These octahedral compounds absorb near-infrared (NIR) light and can be applied as secondary explosives with low laser-initiation thresholds compared to pentaerythritol tetranitrate. Here in this paper, numerous ligand architectures are studied to determine relationships between molecular structure and optical absorption in order to tune the low-energy charge transfer (CT) band. Geometrical structures and vertical excitation energies calculated with the TPSSh density functional and 6-311G basis set are in excellent agreement with experiment, with a maximum deviation from UV–vis spectra of 0.10 eV. By altering molecular substituents of the ligand scaffold, the CT band can be tuned between 500 and 1100 nm. Additional conjugation in the ligand scaffold pushes the CT band into the NIR region of the spectrum. Triazolo-tetrazine ligands shift the CT band by approximately 0.70 eV relative to that of Fe(II) coordinated with bipyridine ligands. Oxygenated analogues of several compounds are also studied in order to predict optical response, while improving explosive performance. A natural population analysis suggests that the high nitrogen content of the ligand scaffolds in these energetic compounds lessens their metal-to-ligand charge transfer character compared to thatmore »
- Authors:
-
[1];
[1];
[1];
[1];
[2];
[1]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1505961
- Report Number(s):
- LA-UR-16-28066
Journal ID: ISSN 1932-7447
- Grant/Contract Number:
- 89233218CNA000001; AC52-06NA25396; SC0014429
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 50; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Sifain, Andrew E., Bjorgaard, Josiah August, Myers, Thomas Winfield, Veauthier, Jacqueline Marie, Chavez, David E., Prezhdo, Oleg V., Scharff, Robert Jason, and Tretiak, Sergei. Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study. United States: N. p., 2016.
Web. doi:10.1021/acs.jpcc.6b10333.
Sifain, Andrew E., Bjorgaard, Josiah August, Myers, Thomas Winfield, Veauthier, Jacqueline Marie, Chavez, David E., Prezhdo, Oleg V., Scharff, Robert Jason, & Tretiak, Sergei. Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study. United States. https://doi.org/10.1021/acs.jpcc.6b10333
Sifain, Andrew E., Bjorgaard, Josiah August, Myers, Thomas Winfield, Veauthier, Jacqueline Marie, Chavez, David E., Prezhdo, Oleg V., Scharff, Robert Jason, and Tretiak, Sergei. 2016.
"Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study". United States. https://doi.org/10.1021/acs.jpcc.6b10333. https://www.osti.gov/servlets/purl/1505961.
@article{osti_1505961,
title = {Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study},
author = {Sifain, Andrew E. and Bjorgaard, Josiah August and Myers, Thomas Winfield and Veauthier, Jacqueline Marie and Chavez, David E. and Prezhdo, Oleg V. and Scharff, Robert Jason and Tretiak, Sergei},
abstractNote = {Time-dependent density functional theory was used to investigate optical absorption of novel Fe(II) coordination complexes with tetrazine ligands. These octahedral compounds absorb near-infrared (NIR) light and can be applied as secondary explosives with low laser-initiation thresholds compared to pentaerythritol tetranitrate. Here in this paper, numerous ligand architectures are studied to determine relationships between molecular structure and optical absorption in order to tune the low-energy charge transfer (CT) band. Geometrical structures and vertical excitation energies calculated with the TPSSh density functional and 6-311G basis set are in excellent agreement with experiment, with a maximum deviation from UV–vis spectra of 0.10 eV. By altering molecular substituents of the ligand scaffold, the CT band can be tuned between 500 and 1100 nm. Additional conjugation in the ligand scaffold pushes the CT band into the NIR region of the spectrum. Triazolo-tetrazine ligands shift the CT band by approximately 0.70 eV relative to that of Fe(II) coordinated with bipyridine ligands. Oxygenated analogues of several compounds are also studied in order to predict optical response, while improving explosive performance. A natural population analysis suggests that the high nitrogen content of the ligand scaffolds in these energetic compounds lessens their metal-to-ligand charge transfer character compared to that of Fe(II) coordinated with bipyridine ligands. The proposed model quantum chemistry is used to establish structure–property relationships for optical properties in this class of materials in order to make optical initiation with conventional lasers a more feasible approach.},
doi = {10.1021/acs.jpcc.6b10333},
url = {https://www.osti.gov/biblio/1505961},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 50,
volume = 120,
place = {United States},
year = {Tue Nov 29 00:00:00 EST 2016},
month = {Tue Nov 29 00:00:00 EST 2016}
}
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