Rotational spectroscopy of the first excited state of the acetylenic C–H stretch of 3-fluoropropyne performed by infrared-Fourier transform microwave–microwave triple-resonance spectroscopy

Douglass, Kevin O.; Rees, Frances S.; Suenram, R. D.; Pate, Brooks H.; Leonov, Igor I.

doi:10.1016/j.jms.2004.10.007

Cited by 7 publications

(5 citation statements)

References 48 publications

(78 reference statements)

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“…The ability to rapidly measure the spectrum over a broad frequency range is important for many applications in rotational spectroscopy. In other work in our group, the combination of broad spectral coverage, high resolution, high sensitivity and measurement speed makes CP-FTMW spectroscopy ideal for experiments that use laser excitation to study the dynamics of molecules by rotational spectroscopy [35][36][37]. The performance advantages of the CP-FTMW spectrometer can also help solve the ''search problem'' encountered in experiments that use novel molecular beam sources to generate new chemical species.…”

Section: Discussionmentioning

confidence: 99%

The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy

Brown¹,

Dian²,

Douglass³

et al. 2006

Journal of Molecular Spectroscopy

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118

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Section: Discussionmentioning

confidence: 99%

The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy

Brown¹,

Dian²,

Douglass³

et al. 2006

Journal of Molecular Spectroscopy

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118

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“…The electronic and geometrical structures of α‐fluoropropyne have been studied by a variety of experimental and theoretical methods 11–14. Zhang15 has reported the results of a study of the acidity of the acetylenic proton and the CH bond dissociation enthalpies in fluorine derivatives of propyne and also in the neutrals and radicals of various substrates by ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

Substituent effect on electron affinity, gas‐phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study

Lee

2009

J Comput Chem

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The substituent effect of electron-withdrawing groups on electron affinity and gas-phase basicity has been investigated for substituted propynl radicals and their corresponding anions. It is shown that when a hydrogen of the alpha-CH(3) group in the propynyl system is substituted by an electron-withdrawing substituent, electron affinity increases, whereas gas-phase basicity decreases. These results can be explained in terms of the natural atomic charge of the terminal acetylene carbon of the systems. The calculated electron affinities are 3.28 eV (*C=C-CH(2)F), 3.59 eV (*C[triple bond]C-CH(2)Cl) and 3.73 eV (*C[triple bond]C-CH(2)Br), and the gas-phase basicities of their anions are 359.5 kcal/mol ((-):C[triple bond]C-CH(2)F), 354.8 kcal/mol (:C[triple bond]C-CH(2)Cl) and 351.3 kcal/mol ((-):C[triple bond]C-CH(2)Br). It is concluded that the larger the magnitude of electron-withdrawing, the greater is the electron affinity of radical and the smaller is the gas-phase basicity of its anion.

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“…C 3 H 3 F is one of the simplest fluorohydrocarbon systems. Among the C 3 H 3 F isomers, α ‐fluoropropyne (CHCCH 2 F) has been studied by a variety of experimental and theoretical methods 1–4. Zhang5 has reported the results of a study of the acidity of the acetylenic proton and the CH bond dissociation enthalpies in fluorine derivatives of propyne by ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

Substituent effect on electron affinity, gas‐phase basicity, and structure of monosubstituted propargyl radicals and their anions: a theoretical study

Lee

2009

J of Physical Organic Chem

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The substituent effect of electron‐withdrawing groups on electron affinity and gas‐phase basicity has been investigated for substituted propargyl radicals and their corresponding anions. It is shown that when a hydrogen of the α‐CH2 group or acetylenic CH in the propargyl system is substituted by an electron‐withdrawing substituent, electron affinity increases, whereas gas‐phase basicity decreases. The calculated electron affinities are 0.95 eV (CHCCH2•), 1.15 eV (CHCCHF•), 1.38 eV (CHCCHCl•), 1.48 eV (CHCCHBr•) for the isomers with terminal CH and 1.66 eV (CFCCH2•), 1.70 eV (CClCCH2•), 1.86 eV (CBrCCH2•) for the isomers with terminal CX at B3LYP level. The calculated gas‐phase basicities for their anions are 378.4 kcal/mol (CHCCH2:−), 371.6 kcal/mol (CHCCHF:−), 365.1 kcal/mol (CHCCHCl:−), 363.5 kcal/mol (CHCCHBr:−) for the isomers with terminal CH and 362.6 kcal/mol (CFCCH2:−), 360.4 kcal/mol (CClCCH2:−), 356.3 kcal/mol (CBrCCH2:−) for the isomers with terminal CX at B3LYP level. It is concluded that the larger the magnitude of electron‐withdrawing, the greater is the electron affinity of radical and the smaller is the gas‐phase basicity of its anion. This tendency of the electron affinities and gas‐phase bacisities is greater in isomers with the terminal CX than isomers with the terminal CH. Copyright © 2009 John Wiley & Sons, Ltd.

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Rotational spectroscopy of the first excited state of the acetylenic C–H stretch of 3-fluoropropyne performed by infrared-Fourier transform microwave–microwave triple-resonance spectroscopy

Cited by 7 publications

References 48 publications

The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy

The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy

Substituent effect on electron affinity, gas‐phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study

Substituent effect on electron affinity, gas‐phase basicity, and structure of monosubstituted propargyl radicals and their anions: a theoretical study

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