Nitromethane-d3(Isotopic)

Catalog Number	ACM13031328-3
CAS	13031-32-8
Structure
Synonyms	Methane-d3, nitro- Nitromethane-d3 Nitromethanedisotopicpurity Perdeuterionitromethane Perdeuteronitromethane Trideuterionitromethane Trideuteronitromethane nitro(2H_3_)methane
Molecular Weight	64.06
Boiling Point	100°
Purity	99%
Appearance	Liquid
Storage	Ambient
Chemical Formula	CD3NO2
Hazards	Flammable liquid and vapour. Harmful if swallowed. Harmful if inhaled. Suspected of causing cancer. Suspected of damaging fertility or the unborn child.
MDL Number	MFCD00044214
Notes	Ship from: DE Storage sensitivity: Ambient temperatures. TSCA reach: yes
Size	5g

Case Study

Photolysis of Nitromethane-D3 by Nonequilibrium Reaction Pathways

Tsegaw, Yetsedaw Andargie, et al. The Journal of Physical Chemistry A, 2016, 120(9), 1577-1587.

Thin films of nitromethane (CH3NO2) and its isotopically labeled counterpart D3-nitromethane (CD3NO2) were photolyzed at discrete wavelengths between 266 nm (4.7 eV) and 121 nm (10.2 eV) to explore the potential mechanisms of decomposition of energetic material model compounds in the condensed phase at 5 K. The results related to the nitromethane-D3 are as follows:
· D3-Methyl (CD3) Radicals
In this experiment, it was recorded an average hyperfine coupling constant (hfcc) of 3.8 G for the septet lines of the D3-methyl radical (CD3).
· D2-Nitromethyl (CD2NO2) Radicals
For the D2-nitromethyl (CD2NO2) radical, it was expected a quintet of triplets for D2-nitromethyl (CD2NO2) radical. The two equivalent deuterium atoms (2H, I = 1) produce five lines, which each split into three due to the coupling with the nitrogen atom (14N, I = 1) in the nitro group. Thus, the total is 5 x 3 = 15 lines. The simulation of the experimental spectrum for CD2NO2 aligns best with the following parameters: A1 (2H) = 11.4 G, A2 (2H) = 11.4 G, A3 (14N) = 3.85 G, giso = 2.0010.
· 2-Methylene Nitrite (CD2ONO) Radicals
In the experiments, it was not observed 18 or 30 unidentified lines, suggesting that the (D2) methylene nitrite radical is either not formed or is below the detection limits.
· 2-Nitrosomethyl (CD2NO) Radicals
Considering the differences in magnetic moments between protons and deuterons, this work also conducted simulations for the CD2NO radical. However, neither the CH2NO nor the CD2NO radicals were detected.

Electron-Induced Dissociation in Condensed Phase Nitromethane-D3

Bazin, M., et al. Journal of Physics: Condensed Matter, 2010, 22(8), 084003.

The dissociation of multilayer films of nitromethane-D3 (CD3NO2) induced by low-energy electrons was examined using high-resolution electron energy loss spectroscopy (HREELS) and electron-stimulated desorption (ESD) of neutral species.
· HREELS results indicated that the lowest electronic states of the condensed molecules closely resemble those in the gas phase. Neutral species were identified through non-resonant multi-photon ionization at 355 nm combined with time-of-flight mass spectrometry, revealing the strongest signals from CD3+ and NO+, primarily due to the desorption of CD3 and NO2 fragments after molecular dissociation via low-lying electronic excited states of nitromethane (with the detected NO+ arising from the dissociative ionization of NO2).
· By adjusting the time delay between the electron pulse and the ionizing laser pulse, the kinetic energy distributions of the desorbing fragments could be measured. The distributions above approximately 5 eV remained consistent regardless of the incident electron energy, indicating the same desorption mechanism operates across all tested energies.
However, neutral yield measurements as a function of incident electron energy showed that the excitation of the dissociative electronic states also occurs through previously recognized transient negative ions. Additionally, at energies below about 5 eV, contributions from dissociative electron attachment were observed in the yields of CD3 and other neutral fragments.

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Nitromethane-d3(Isotopic) (13031-32-8)

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