Valence force field analysis of tetracyanoethylene

Michaelian, K.; Rieckhoff, K. E.; Voigt, E. M.

doi:10.1016/0022-2852(82)90230-2

Cited by 13 publications

(13 citation statements)

References 16 publications

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“…For example, the out-of-plane vibration of the TCNE, V 14 (b 3u ), was assigned only intuitively. 47 4.4. Vibrations of TCNE and TCNE -.…”

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

“…48 All three bands were assigned to ν 12 (b 1u ) (C(CN) 2 scissoring) without qualitative explanation for the reason of its splitting. 48 In the later work, 47 it was suggested that one of these three modes was the out-ofplane vibration ν 14 (b 3u ). The 180 cm -1 band was assigned to the ν 14 mode and the 159 and 166 cm -1 modes were assigned to Davydov components of ν 12 .…”

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

“…The 180 cm -1 band was assigned to the ν 14 mode and the 159 and 166 cm -1 modes were assigned to Davydov components of ν 12 . 47 According to Michaelian et al, the 159 cm -1 band might alternatively be assigned to ν 14 , but this would not leave any fundamentals to account for the 180 cm -1 band. 47 The far-IR spectrum of TCNE in the form of halocarbon mull was measured by Miller et al 49 They observed only one band at 165 cm -1 in the region under consideration and assigned it to the scissoring mode, ν 12 .…”

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

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Vibrational Coherence in Electron Donor−Acceptor Complexes

Rubtsov¹,

Yoshihara²

1999

J. Phys. Chem. A

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The excited-state dynamics of several electron donor-acceptor complexes were studied by a femtosecond fluorescence up-conversion technique. The spontaneous fluorescence decay of the complexes contains an oscillatory component superimposed with a ultrafast decay component. The oscillations in fluorescence are observed for the complexes with three different electron acceptors, tetracyanoethylene (TCNE), chloranil, and fluoranil, with various electron donors, hexamethylbenzene, carbazole, 1-chloronaphthalene, Nmethylaniline, and some others. The similar oscillatory frequencies are observed for the complexes with different donors and a common acceptor: ∼155 cm -1 (period of ∼215 fs) for complexes with TCNE, 178 cm -1 (187 fs) for the complexes with chloranil, and 212 cm -1 (157 fs) for the complex with fluoranil. The assignment of the oscillatory component to a particular vibration is proposed. It is concluded that the outof-plane vibrational mode of the acceptor, having b 3u symmetry, is responsible for the observed oscillations in all three cases (three acceptors). The time-dependent fluorescence spectrum for the TCNE-HMB complex is reconstructed from the fluorescence dynamics at different wavelengths, and the fluorescence peak shift correlation function is obtained. The ultrafast relaxation of the fluorescence peak position is superimposed with the oscillatory component. The main component of the spectral relaxation of 115 fs is attributed mostly to the intramolecular vibrational energy redistribution process in both donor and acceptor parts of the complex. The oscillatory component of the fluorescence peak position demonstrates the modulation of the transition frequency during the vibrations. The modulation of the mean transition moment is observed as well. Thus, two mechanisms are observed to be responsible for the oscillations: the modulation of the transition frequency and the modulation of the mean transition moment by the vibrational motion.

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“…For example, the out-of-plane vibration of the TCNE, V 14 (b 3u ), was assigned only intuitively. 47 4.4. Vibrations of TCNE and TCNE -.…”

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

Section: Ir-and Raman-active Modes In Eda Complexesmentioning

confidence: 99%

See 1 more Smart Citation

Vibrational Coherence in Electron Donor−Acceptor Complexes

Rubtsov¹,

Yoshihara²

1999

J. Phys. Chem. A

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“…3d) a very clear inelastic mode exists at ~ 30 mV. We identify this as the TCNE rocking or wagging mode that is known to lie at this energy from optical spectroscopy measurements and DFT calculations [17,18]. When a single V atom is attached to a single TCNE molecule, however, a new mode appears at 45 mV that is localized to the V-site (Fig.…”

mentioning

confidence: 91%

Tuning Molecule-Mediated Spin Coupling in Bottom-Up-Fabricated Vanadium-Tetracyanoethylene Nanostructures

et al. 2009

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We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular orbitals as well as Kondo behavior. For complexes having two V atoms, the Kondo behavior can be quenched for different molecular arrangements, even as the spin-polarized orbitals remain unchanged. This is explained by variable spin-spin (i.e., V-V) ferromagnetic coupling through a single tetracyanoethylene (TCNE) molecule, as supported by density functional calculations.

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“…The steps at ±30 mV arise from inelastic vibrational excitations [13,14]. The threshold energy matches the outof-plane rocking mode or wagging mode of the TCNE molecule [15]. Density functional theory calculations for TCNE molecules on Ag(100) showed that these steps correspond to the rocking mode [16].…”

Section: Kondo Effect On Bistable Tcne Conformationsmentioning

confidence: 86%

Correlation of Kondo effect and molecular conformation of the acceptor molecule in the TTF-TCNE charge transfer complex

Stoll¹,

Lotze²,

Ladenthin³

et al. 2018

J. Phys.: Condens. Matter

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A Kondo resonance has been observed on purely organic molecules in several combinations of charge transfer complexes on a metal surface. It has been regarded as a fingerprint of the transfer of one electron from the donor to the extended π orbital of the acceptor's LUMO. Here, we investigate the stoichiometric checkerboard structure of tetrathiafulvalene (TTF) and tetracyanoethylene (TCNE) on a Au(111) surface using scanning tunneling and atomic force microscopy at 4.8 K. We find a bistable state of the TCNE molecules with distinct structural and electronic properties. The two states represent different conformations of the TCNE within the structure. One of them exhibits a Kondo resonance, whereas the other one does not, despite of both TCNE types being singly charged.

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Valence force field analysis of tetracyanoethylene

Cited by 13 publications

References 16 publications

Vibrational Coherence in Electron Donor−Acceptor Complexes

Vibrational Coherence in Electron Donor−Acceptor Complexes

Tuning Molecule-Mediated Spin Coupling in Bottom-Up-Fabricated Vanadium-Tetracyanoethylene Nanostructures

Correlation of Kondo effect and molecular conformation of the acceptor molecule in the TTF-TCNE charge transfer complex

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