Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives

doi:10.1021/acsomega.8b03383

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	Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives
	D. Ganesh,E. N. Rao,M. Venkatesh,K. Nagarjuna,G. Vaitheeswaran,A. K. Sahoo and A. K. Chaudhary
	2020
发表期刊	Acs Omega
ISSN	2470-1343
卷号	5 期号:6 页码:2541-2551
摘要	The paper reports the time-domain THz spectroscopy studies of noncentrosymmetric energetic nitro/nitrogen-rich aryl-tetrazole high-energy molecules. The fingerprint spectra in the THz domain reveal the role of different functional groups attached to position "1" of the tetrazole moiety, which controls the energetic properties. These responses are deliberated through density functional theory (DFT) calculations. The synthesized aryl-tetrazoles exhibit high positive heat of formation (369-744 kJ/mol), high detonation velocities, and pressures (D-v: 7734-8298 m.s(-1); D-p: 24-28 GPa) in comparison to the noncentrosymmetric 2,4,6-trinitrotoluene (TNT). These compounds exhibit variation in the refractive indices and absorption between 0.1 and 2.2 THz range. The DFT studies at the molecular and single-crystal level (using plane wave pseudo potential method) endorse in detecting these bands (with similar to 1% deviation). The calculated vibrational frequencies and linear optical properties are found to have good agreement with the experimental data in UV-visible and THz regions.
DOI	10.1021/acsomega.8b03383
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收录类别	SCI
语种	英语
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/64965
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	D. Ganesh,E. N. Rao,M. Venkatesh,K. Nagarjuna,G. Vaitheeswaran,A. K. Sahoo and A. K. Chaudhary. Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives[J]. Acs Omega,2020,5(6):2541-2551.
APA	D. Ganesh,E. N. Rao,M. Venkatesh,K. Nagarjuna,G. Vaitheeswaran,A. K. Sahoo and A. K. Chaudhary.(2020).Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives.Acs Omega,5(6),2541-2551.
MLA	D. Ganesh,E. N. Rao,M. Venkatesh,K. Nagarjuna,G. Vaitheeswaran,A. K. Sahoo and A. K. Chaudhary."Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives".Acs Omega 5.6(2020):2541-2551.

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