Vibrational analysis of methylcarbamate and N,N-dichloromethylcarbamate

Carter, James C.; Devia, Jorge E.

doi:10.1016/0584-8539(73)80092-3

Cited by 31 publications

(11 citation statements)

References 30 publications

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“…Peaks at 6.57 mm and 14.62 mm correspond to N-H in-plane and outof-plane bending (9) . A peak at 8.08 mm corresponds to C-O stretching (10) . For HTPB, 5 5CH stretching occurs at 3.25 mm and 3.33 mm and C5 5C stretching occurs at 6.10 mm.…”

Section: Resultsmentioning

confidence: 98%

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Optical Properties of Energetic Materials: RDX, HMX, AP, NC/NG, and HTPB

Isbell

Brewster

1998

Propellants, Explosives, Pyrotechnics

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SummaryOptical properties of RDX, HMX, AP, HTPByIPDI and a catalyzed NCyNG propellant (N5) were obtained from 2.5 mm to 18 mm using FTIR transmission spectrometry. Scattering-corrected KBr pellet methodology was used for the crystalline materials. Absorption index (k) was measured directly and refractive index (n) was deduced using dispersion theory. At 10.600 mm the absorption coef®cients were AP, 190 cm À1 (240 cm À1 at 10.6036 mm); HTPByIPDI, 360 cm À1 ; N5, 510 cm À1 ; RDX, 2800 cm À1 ; and HMX, 5670 cm À1 .

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Section: Resultsmentioning

confidence: 98%

“…For further reference, detailed discussions of molecular structure and bond-peak assignments are available for AP (3)(4)(5)(6) , RDX (7,11) , and HTPB (8)(9)(10) . Figure 3 shows the k-spectra for each material in the vicinity of 10.6 mm.…”

Section: Resultsmentioning

confidence: 99%

Optical Properties of Energetic Materials: RDX, HMX, AP, NC/NG, and HTPB

Isbell

Brewster

1998

Propellants, Explosives, Pyrotechnics

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“…In contrast, the shifts towards opposite directions observed in our spectra, suggest that only one oxygen is bonded to the exchange cation through a water bridge. The following configuration is therefore suggested: Bellamy, 1958;Rao, 1963Bellamy, 1958Rao, 1963 Tanaka andTanaka, 1968;Exner et al, 1972Carter and Devia, 1973Tanaka and Tanaka, 1968Tanaka and Tanaka, 1968Exner et al, 1972Tanaka et al, 1968Exner et al, 1972Pinchas et al, 1964 1 These bands appear at 1534 cm -1 and 1348 cm -1 when Nisulam was dissolved in CHCIz.…”

Section: Resultsmentioning

confidence: 99%

Adsorption and Catalytic Decomposition of 4-Nitrobenzenesulphonylmethylcarbamate by Smectite

Fusi

Ristori

Franci

1982

Clays and clay miner.

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Adsorption and catalytic decomposition of 4-nitrobenzenesulphonylmethylcarbamate (herbicide Nisulam) on Upton, Wyoming, bentonite saturated with different cations was studied using thin-layer chromatography and infrared spectroscopy. Nisulam is adsorbed at room temperature by coordination through the NO~ group to the exchange cation regardless of the cation's nature. On moderate heating (75~176 this molecule decomposes to 4-nitrobenzenesulphonamide whereas a similar compound (herbicide Asulam) containing the NHz functional group instead of NOz is adsorbed by protonation at room temperature and decomposes into different products. For cations having a high polarizing power, a coordination bond between the Asulam molecule's C=O group and the exchange cation is established, and the molecule decomposes to sulphanilic and carbamic acid. In contrast, for cations having a low polarizing power there is no coordination, and the molecule decomposes mainly into sulphanilamide. Nisulam's coordination to the exchange cation through the NO2 group instead of C=O is ascribed to inductive and conjugation effects, typical of the nitro group.

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“…The complete quartic force field of MC has been computed at the all-electron 6-31G* MP2 level resulting in harmonic as well as anharmonic vibrational fundamentals. The calculated fundamentals are compared to the observed ones 78,79 in Table S17. When the computed frequencies are scaled using recommended scale factors, 0.8929 for 6-31G* HF, 80 0.965 for CH stre, and 0.975 for all other modes for VTZ B3LYP, 81 the agreement between theory and experiment becomes satisfactory.…”

Section: Harmonic Force Field and Quartic Centrifugal Distortion Consmentioning

confidence: 99%

Equilibrium vs Ground-State Planarity of the CONH Linkage

et al. 2007

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Planarity of the XC(d)NHY linkage has been investigated in unprecedented detail in a number of relatively simple compounds, including formamide (, and methyl carbamate (X ) OCH 3 , Y ) H). Reliable estimates of the equilibrium structures of formamide, cyanamide, acetamide, urea, carbamic acid, methylamine, dimethyl ether, and methyl carbamate are derived, mostly for the first time. It is shown that formamide, considered prototypical for the amide linkage, is not typical as it has a planar equilibrium amide linkage corresponding to a single-minimum inversion potential around N. In contrast, several molecules containing the CONH linkage seem to have a pyramidalized nitrogen at equilibrium and a double-minimum inversion potential with a very small inversion barrier allowing for an effectively planar ground-state structure. Observables of rotational spectroscopy, including ground-state inertial defects, quadrupole coupling and centrifugal distortion constants, and dipole moment components, as well as equilibrium CdO and C-N bond lengths are reviewed in their ability to indicate the planarity of the effective and possibly the equilibrium structures.

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Vibrational analysis of methylcarbamate and N,N-dichloromethylcarbamate

Cited by 31 publications

References 30 publications

Optical Properties of Energetic Materials: RDX, HMX, AP, NC/NG, and HTPB

Optical Properties of Energetic Materials: RDX, HMX, AP, NC/NG, and HTPB

Adsorption and Catalytic Decomposition of 4-Nitrobenzenesulphonylmethylcarbamate by Smectite

Equilibrium vs Ground-State Planarity of the CONH Linkage

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