UV-VUV absorption spectra of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate in gas phase

Atanu Bhattacharya; Param Jeet Singh; Suman Das

doi:10.1063/5.0187538

UV-VUV absorption spectra of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate in gas phase

J Chem Phys. 2024 Jan 7;160(1):014303. doi: 10.1063/5.0187538.

Authors

Atanu Bhattacharya¹, Param Jeet Singh², Suman Das¹

Affiliations

¹ Department of Chemistry, School of Science, Gandhi Institute of Technology and Management, GITAM, Deemed to be University, Visakhapatnam, India.
² Atomic and Molecular Physics Division, Bhabha Atomic Research Center, Mumbai, India and Homi Bhabha National Institute, Mumbai, India.

PMID: 38174794
DOI: 10.1063/5.0187538

Abstract

Ultraviolet and vacuum ultraviolet photo-absorption spectra of azido (-N3)-based energetic plasticizer, bis(1,3-diazido-prop-2-yl)-malonate (abbreviated as BDAzPM), in the gas phase is recorded at room temperature and in the photon energy range of 5.5-9.9 eV using a synchrotron radiation source. Complementary computational results obtained using the time-dependent density functional theory document the vertical transition energies and oscillator strengths. Comparison of the simulated spectra with the experimental absorption spectrum of BDAzPM reveals that the early part of the absorption spectrum of BDAzPM is of pure valence excitation character, whereas the later intense part of the absorption spectrum is dominated by mixed Rydberg and valence electronic excitations.