Characterization of an orientational disorder in two charge-transfer complexes: anthracene–tetracyanobenzene (A–TCNB) and naphthalene–tetracyanobenzene (N–TCNB)

Jacques, Laurent; Odou, G.; Müller, Martin; Mierzejewski, A.; Luty, Tadeusz

doi:10.1107/s0108768189001400

Cited by 37 publications

(22 citation statements)

References 7 publications

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“…The obtained results indicate clearly a continuous transition without hysteresis like in the hydrogenated compound. 3 The SPT occured at T c ϭ196.6Ϯ0.2 K in agreement with the preliminary calorimetric measurements of the deuterated compound. Furthermore, one can also notice some critical diffuse scattering above T c shown in the inset of Fig.…”

Section: B Neutron Scattering Datasupporting

confidence: 85%

“…According to x-ray results, the TCNB molecules do not perform any large thermal motion in contrast to the anthracene ones. 3 This fact is generally attributed to dipolar interactions of cyano groups 10 which keep the acceptor molecules in welldefined orientations. Thus, the TCNB molecules create a rigid network for the donors ͑see Fig.…”

Section: Structure and Phase Transitionmentioning

confidence: 99%

“…On the one hand, static orientational disorder of the anthracene molecules was found by comparing the observed electron density map and a lattice dynamics model based on semiempirical atom-atom potentials. 4 On the other hand, using similar structural data, Lefebvre et al 3 obtained an orientational probability function of the donor molecule ͑A͒ in the form of a broad single peak. It suggested large-amplitude thermal motions of the anthracene molecules.…”

Section: Introductionmentioning

confidence: 96%

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Pretransitional dynamics of the structural phase transition in anthracene-TCNB: A comparison of Raman-scattering and inelastic-neutron-scattering experiments

et al. 1996

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We report on the study of the pretransitional dynamics of the structural phase transition in anthracene-TCNB by Raman scattering and inelastic neutron scattering at atmospheric pressure. This mixed-stack charge-transfer molecular crystal presents an antiferrodistorsive structural phase transition ͑SPT͒ corresponding to the reorientation of the anthracene molecules in their molecular plane. The dynamical regime of this SPT appears to be mainly displacive. However, our measurements clearly show different behavior of soft mode parameters in both phases. This particularity could be interpreted in terms of an intermediate regime between displacive and order-disorder regimes as was proposed in a coupled double-well potential model ͓S. Aubry, J. Chem. Phys. 64, 3392 ͑1976͔͒. An intense central peak is also found in the neutron spectra just above the transition temperature. It presents a critical behavior in Q space clearly different from the soft-mode one.

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Section: B Neutron Scattering Datasupporting

confidence: 85%

Section: Structure and Phase Transitionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

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Pretransitional dynamics of the structural phase transition in anthracene-TCNB: A comparison of Raman-scattering and inelastic-neutron-scattering experiments

et al. 1996

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“…The structure determination of the HT phase of A-TCNB has been done using X-ray diffraction, at room temperature and at 225 K. Experimental details and refinement parameters have been given elsewhere (Lefebvre, Odou, Muller, Mierzejewski and Luty, 1989).…”

Section: Structure O F Anthracene-tcnbmentioning

confidence: 99%

The structural phase transition in anthracene—TCNB

et al. 1991

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The problem of the orientational disorder in mixed stack charge transfer crystals has been addressed. X-ray diffraction data in the HT phase of A-TCNB are reported. They were analysed using conventional structure-refinement procedures and utilizing symmetry-adapted functions. For the HT phase, the orientational probability function allowed us to characterize as dynamic the disorder of the anthracene molecules. The soft mode was measured by Raman and coherent neutron scattering. Measurement by Brillouin scattering of the elastic constant C , , led to another determination of the soft mode. The behaviour of this soft mode allows one to conclude the existence of a mixed regime (between displacive and order-disorder) for the LT phase of A-TCNB.

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“…Several TCNB containing crystal structures have been characterized before. 10,11 The structure of TCNB monomer has been studied using gas phase electron diffraction technique combined with ab initio calculations on MP2 and B3LYP level. 12 Only recently, Akai et al 13 reported the FTIR spectra of TCNB@Ar matrix at 16 K in ground and photoexcited transient state.…”

Section: Introduction: Tcnb and Its Dimermentioning

confidence: 99%

High resolution infrared spectroscopy of the asymmetric C–H stretch of 1,2,4,5-tetracyanobenzene (TCNB) and (TCNB)2 in superfluid helium nanodroplets

Gutberlet

Birer

Poerschke

et al. 2008

The Journal of Chemical Physics

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We report the observation of the C-H stretch vibration of 1,2,4,5-tetracyanobenzene (TCNB) and (TCNB)(2) embedded in superfluid helium droplets. The asymmetric C-H stretch of TCNB was observed at 3053.488(3) cm(-1). The corresponding band of the (TCNB)(2) is slightly blueshifted and was observed at 3054.651(2) cm(-1). The intensity of the IR band is increased compared to the monomer absorption. Based on a comparison of our experimental results with predicted IR bands, we conclude that (TCNB)(2) is formed in a C(2h) structure in the droplet.

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Characterization of an orientational disorder in two charge-transfer complexes: anthracene–tetracyanobenzene (A–TCNB) and naphthalene–tetracyanobenzene (N–TCNB)

Cited by 37 publications

References 7 publications

Pretransitional dynamics of the structural phase transition in anthracene-TCNB: A comparison of Raman-scattering and inelastic-neutron-scattering experiments

Pretransitional dynamics of the structural phase transition in anthracene-TCNB: A comparison of Raman-scattering and inelastic-neutron-scattering experiments

The structural phase transition in anthracene—TCNB

High resolution infrared spectroscopy of the asymmetric C–H stretch of 1,2,4,5-tetracyanobenzene (TCNB) and (TCNB)2 in superfluid helium nanodroplets

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