Ab initio and density functional study of the geometrical, electronic and vibrational properties of 2,2?-bipyridine

Ould-Moussa, Lynda; Castellà-Ventura, Martine; Kassab, E.; Poizat, O.; Strommen, Dennis P.; Kincaid, James R.

doi:10.1002/1097-4555(200005)31:5<377::aid-jrs520>3.0.co;2-v

Cited by 34 publications

(22 citation statements)

References 58 publications

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“…The greatest distinction of these two spectra seen from the classifications of vibration modes of 2,2bipyridine [38][39][40] and biphenyl 41 present in Figs. 3(a) and 3(c) is the peaks with strong intensities range from 1200 cm −1 to 1600 cm −1 , especially the additional peaks located around 1300 cm −1 , 1450 cm −1 , and 1485 cm −1 .…”

Section: Resultsmentioning

confidence: 96%

Superconductivity in potassium-doped 2,2$'$-bipyridine

Zhang¹,

Wang²,

Qin³

et al. 2018

Preprint

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Organic compounds are always promising candidates of superconductors with high transition temperatures. We examine this proposal by choosing 2,2 -bipyridine solely composed by C, H, and N atoms. The presence of Meissner effect with a transition temperature of 7.2 K in this material upon potassium doping is demonstrated by the dc magnetic susceptibility measurements. The real part of the ac susceptibility exhibits the same transition temperature as that in dc magnetization, and a sharp peak appeared in the imaginary part indicates the formation of the weakly linked superconducting vortex current. The occurence of superconductivity is further supported by the resistance drop at the transition together with its suppression by the applied magnetic fields. The superconducting phase is identified to be K3-2,2 -bipyridine from the analysis of Raman scattering spectra. This work not only opens an encouraging window for finding superconductivity after optoelectronics in 2,2 -bipyridine-based materials but also offers an example to realize superconductivity from conducting polymers and their derivatives.

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Section: Resultsmentioning

confidence: 96%

Superconductivity in potassium-doped 2,2$'$-bipyridine

Zhang¹,

Wang²,

Qin³

et al. 2018

Preprint

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“…This similarity indicates that our SERS spectrum is attributable to 2,2′-bipyridine bound to the gold nanoparticles present in the Fe3O4 colloidal matrix, which does not impair the ligand adsorption on gold. In Table 1 the IR and Raman frequencies of solid bpy [45] are also reported. 1575 1603 1592 Ag 1589 1598 1598 1594 1586 Bu 1550 1590 1581 Ag 1572 1567 1575 1570 1562 Ag 1482 1485 1491 1483 1479 Ag 1446 1469 1460 Bu 1450 1445 1433 Bu 1410 1429 1419 Bu 1265 1358 1324 1323 Bu 1250 1331 1298 Ag 1309 1306 1306 1313 1301 Ag 1301 1283 1289 1286 Ag 1236 1294 1274…”

Section: Surface-enhanced Raman Scatteringmentioning

confidence: 99%

“…This similarity indicates that our SERS spectrum is attributable to 2,2 -bipyridine bound to the gold nanoparticles present in the Fe 3 O 4 colloidal matrix, which does not impair the ligand adsorption on gold. In Table 1 the IR and Raman frequencies of solid bpy [45] are also reported.…”

Section: Surface-enhanced Raman Scatteringmentioning

confidence: 99%

“…In Table 1 the experimental SERS frequencies of bpy are compared with those calculated for bpy/gold model complexes, along with the IR and Raman frequencies of solid bpy [45], whose molecules present a trans-planar structure. We observe that the prominent SERS bands (at 353, 651, 764, 1016, 1059, 1179, 1306, and 1485 cm −1 ) correspond to the bpy Raman bands of A g symmetry species.…”

Section: Dft Calculationsmentioning

confidence: 99%

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Spectroscopic and Microscopic Analyses of Fe3O4/Au Nanoparticles Obtained by Laser Ablation in Water

Muniz‐Miranda

Giorgetti

2020

Nanomaterials

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Magneto-plasmonic nanoparticles constituted of gold and iron oxide were obtained in an aqueous environment by laser ablation of iron and gold targets in two successive steps. Gold nanoparticles are embedded in a mucilaginous matrix of iron oxide, which was identified as magnetite by both microscopic and spectroscopic analyses. The plasmonic properties of the obtained colloids, as well as their adsorption capability, were tested by surface-enhanced Raman scattering (SERS) spectroscopy using 2,2′-bipyridine as a probe molecule. DFT calculations allowed for obtaining information on the adsorption of the ligand molecules that strongly interact with positively charged surface active sites of the gold nanoparticles, thus providing efficient SERS enhancement. The presence of iron oxide gives the bimetallic colloid new possibilities of adsorption in addition to those inherent to gold nanoparticles, especially regarding organic pollutants and heavy metals, allowing to remove them from the aqueous environment by applying a magnetic field. Moreover, these nanoparticles, thanks to their low toxicity, are potentially useful not only in the field of sensors, but also for biomedical applications.

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“…En effet, la structure non plane mentionne Â e plus haut, indique une pre Â dominance des re Â pulsions ste Â riques sur le gain en e Â nergie re Â sultant de la de Â localisation des e Â lectrons % entre les deux cycles. Ce me Ã me phe Â nome Á ne a e Â te Â observe Â dans le cas des 4,4 H -bipyridine et 2,2 H -bipyridine (Castella Á -Ventura & Kassab, 1998;Ould Moussa et al, 2000). En®n, les valeurs des longueurs des liaisons et des angles de l'octae Á dre sont conformes a Á celles publie Â es pour le complexe analogue du 1,2,4-triazole (Jarvis, 1962).…”

Section: Figureunclassified

μ-3,4′-Bi-1,2,4-triazole-di-μ-chloro-cuivre(II) monohydraté

et al. 2003

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In the title compound, mu-3,4'-bi-1,2,4-triazole-di-mu-chloro-copper(II) monohydrate, [[CuCl(2)(C(4)H(4)N(6))].H(2)O](n), the Cu atom is located in a distorted octahedron consisting of two N atoms and four Cl atoms. The structural unit is an infinite chain in which octahedral groups, connected by shared edges, are also linked by bitriazole molecules. The bitriazole ligand, the Cu atom and the water O atom all lie on independent twofold axes. The structure is held together by hydrogen bonds between the water molecules and the non-coordinated N atoms of the ligand, and by van der Waals forces.

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Ab initio and density functional study of the geometrical, electronic and vibrational properties of 2,2?-bipyridine

Cited by 34 publications

References 58 publications

Superconductivity in potassium-doped 2,2$'$-bipyridine

Superconductivity in potassium-doped 2,2$'$-bipyridine

Spectroscopic and Microscopic Analyses of Fe3O4/Au Nanoparticles Obtained by Laser Ablation in Water

μ-3,4′-Bi-1,2,4-triazole-di-μ-chloro-cuivre(II) monohydraté

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