Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

Tatamitani, Yoshio; Kuwano, Susumu; Fuchigami, Kiyokatu; Oe, Sumio; Ogata, Teruhiko

doi:10.1006/jmsp.1999.7863

Cited by 4 publications

(2 citation statements)

References 8 publications

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“…One is from recommended value, 5,6 the other from best-fitted value. The theorem of NQCC mentioned above is often used to the research such as explosives detection in security check, landmine sweeping, 7 phase transition, molecular structure, 8 etc. In this paper, we will use the theorem to investigate the NQCC and η of HMX polymorphs theoretically, due to the importance of HMX in munitions.…”

Section: Introductionmentioning

confidence: 99%

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

Shi

Qin

et al. 2010

Chin. J. Chem.

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Density functional theory investigation of 14 N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (η) of β-HMX, single molecule model is found to be worse than cluster model. The calculated results are more sensitive to the proper model than to the basis set. The calculation for β-HMX using cluster model at B3LYP/6-311＋＋G(d,p) level gives better agreement with experiment. This approach was subsequently applied to α, γ, and δ-HMXs. The difference of simulated 14 N NQR frequency was found. The NQR spectrum is useful for the study of explosive or propellant on their detection, phase transition, and aging process.

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Section: Introductionmentioning

confidence: 99%

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

Shi

Qin

et al. 2010

Chin. J. Chem.

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“…As bromine has nuclear spin I = 3/2, which induces hyperfine structure in the molecular spectrum, hyperfine splittings generated by bromine have been observed in the microwave spectra of bromine substituted saturated [7][8][9][10][11][12][13][14][15], unsaturated [16][17][18][19][20][21][22], and ring [23][24][25][26] compounds. In this paper, the rotational spectrum and ab initio calculations of 1-bromobutane have been analyzed as one of the series of the 1-bromoalkanes.…”

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confidence: 99%

Microwave spectrum of 1-bromobutane

Kim

Jang

et al. 2016

Journal of Molecular Spectroscopy

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The rotational spectrum of 1-bromobutane has been measured in the range of 8 to 18 GHz using a 480 MHz bandwidth chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer. 1-bromobutane has five conformers; aa, ag, ga, gg, gg'. Spectra for the 79 Br isotopic species and 81 Br isotopic species were observed and assigned for the three lowest energy conformers, aa, ga, and gg. Consequentially, the rotational constants, nuclear quadrupole coupling constants, and centrifugal distortion constants were determined and the dipole moment of the aa conformer with 79 Br was measured. All the experimental data are in good agreement with the ab initio calculations.

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C2H4BrF (1)

Hirota

Iijima

Kuchitsu

et al.

Molecules Containing One or Two Carbon Atoms

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Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

Cited by 4 publications

References 8 publications

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

Microwave spectrum of 1-bromobutane

C2H4BrF (1)

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Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

Cited by 4 publications

References 8 publications

DFT Investigation of Nuclear 14N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear 14N Quadrupole Coupling Constants for Four HMX Polymorphs

Microwave spectrum of 1-bromobutane

C2H4BrF (1)

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DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs