Abstract
This manuscript reports results of density functional theory (DFT) investigation on ground-state and electronic excited-state structures of 2,4-dinitroanisole (DNAN) in the bulk water solution. The cam-B3LYP functional along with 6-311G(d,p) basis set was used, and time-dependent DFT (TD-DFT) method was used for excited-state calculations. The effect of bulk water was modeled using the CPCM approach. Nature of potential energy surfaces (PESs) was ascertained through the harmonic vibrational frequency analysis; all optimized geometries were found to be minima at the respective PESs. It was predicted that singlet excited-state geometries are significantly changed compared to the ground state. Further, it was also revealed that irrespective of nature of the electronic singlet excited states, the length of C7O1 bond is increased compared to the ground state. Further, electronic structures and properties consequent to electronic excitations are also discussed.
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Acknowledgments
The use of trade, product or firm names in this report is for descriptive purposes only and does not imply endorsement by the US Government. The tests described and the resulting data presented herein, unless otherwise noted, were obtained from research conducted under the Environmental Quality Technology Program of the United States Army Corps of Engineers and the Environmental Security Technology Certification Program of the Department of Defense by the USAERDC. Permission was granted by the Chief of Engineers to publish this information. The findings of this report are not to be construed as an official Department of the Army position unless so designated by other authorized documents. The authors thank Dr. Aimee Poda and Dr. Dale Rosado of USACE for their editorial comments.
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Shukla, M.K. Computational prediction of electronic excited-state structures and properties of 2,4-dinitroanisole (DNAN). Struct Chem 27, 1143–1148 (2016). https://doi.org/10.1007/s11224-015-0736-z
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DOI: https://doi.org/10.1007/s11224-015-0736-z