The microwave spectrum of ferrocenecarboxylic acid

Pejlovas, Aaron M.; Zhou, Zunwu; Kukolich, Stephen G.

doi:10.1016/j.jms.2017.06.011

Cited by 3 publications

(1 citation statement)

References 19 publications

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“…7,8,9 It appears the tunneling frequencies tend to decrease and the probability of observing tunneling splittings in the spectra becomes less as the potential becomes more asymmetric. No tunneling splittings were observed for formic acid-formamide, 10 1,2-cyclohexanedione-FA 11 or cyclopropanecarboxylic acid-FA. 12 No evidence for proton tunneling was observed in the present work on the Maleimide -Formic Acid complex.…”

Section: Introductionmentioning

confidence: 86%

Rotational spectra and gas phase structure of the maleimide – Formic acid doubly hydrogen bonded dimer

Pejlovas

Kukolich

2016

Journal of Molecular Spectroscopy

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Rotational transitions were measured for the maleimide-formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), D J = 0.0616(64), D JK =-0.118(35), D K =-1.38(15), 1.5χ aa = 2.083(14), and 0.25(χ bb-χ cc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of ∆ =-0.528 amu Å 2. The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.

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Section: Introductionmentioning

confidence: 86%

Rotational spectra and gas phase structure of the maleimide – Formic acid doubly hydrogen bonded dimer

Pejlovas

Kukolich

2016

Journal of Molecular Spectroscopy

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Unraveling the Stereoisomer Configurations of 1,1’‐bis(tert‐butylphosphino)Ferrocene in the Gas Phase

Sun,

Kargin,

Kelemen

et al. 2024

ChemPhysChem

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The molecular structure of a ferrocene derivative with adjacent centers of chirality, 1,1’‐bis(tert ‐ butylphosphino)ferrocene, has been examined in the gas phase using broadband microwave spectroscopy under the isolated and cold conditions of a supersonic jet. The diastereomers of 1,1’‐bis(tert‐butylphosphino)ferrocene can adopt homo‐ and hetero‐chiral configurations, owing to the P‐chiral substituents on the cyclopentadienyl rings. Moreover, the internal ring rotation of each diastereomer gives rise to four conformers with eclipsed ring arrangements, where the two tert‐butylphosphino groups were separated by dihedral angles of approximately 72◦, 144◦, 216◦, and 288◦ with respect to the two ring centers. The interconversion barriers between the conformations are below 2 kJ/mol, whereas the pyramidal inversion of the tert‐butylphosphino groups is hindered by more than 140 kJ/mol, calculated at the B3LYP‐D3(BJ)/def2‐QZVP level of theory. In the experimental microwave spectrum, we unambiguously identified the two global‐minimum diastereomers with 72◦ conformations. The absence of other conformers can be attributed to the relaxation dynamics in the supersonic jet, which transfers the high‐energy conformers to the respective global‐minimum geometries. Additionally, we discovered that London dispersion inter‐ actions between the two tert‐butylphosphino groups play a crucial role in stabilizing the structures of this ferrocene complex.

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WITHDRAWN: A novel non-invasive glucose monitoring system based on microwave biosensor

Chen

et al. 2018

Optik

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The microwave spectrum of ferrocenecarboxylic acid

Cited by 3 publications

References 19 publications

Rotational spectra and gas phase structure of the maleimide – Formic acid doubly hydrogen bonded dimer

Rotational spectra and gas phase structure of the maleimide – Formic acid doubly hydrogen bonded dimer

Unraveling the Stereoisomer Configurations of 1,1’‐bis(tert‐butylphosphino)Ferrocene in the Gas Phase

WITHDRAWN: A novel non-invasive glucose monitoring system based on microwave biosensor

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