Die Infrarot- und Ramanspektren der Phenanthroline

Perkampus, H.‐H.; Rother, W.

doi:10.1016/0584-8539(74)80183-2

Cited by 27 publications

(21 citation statements)

References 21 publications

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“…This study takes advantage of the normal coordinate analysis, as already tested in the case of benzo[ c ]cinnoline, 2,2‘-bipyrimidine and bipyrazine . In the present work, the SER spectrum of 1,10-phenanthroline adsorbed on silver colloidal particles is analyzed by considering that the crystal and molecular structures of this molecule are known in the literature, , and the vibrational spectra were widely studied. , Moreover, 1,10-phenanthroline shows close similarity with other molecules already investigated by the SERS technique (Figure ), especially with 2,2‘-bipyrimidine. As for 2,2‘-bipyrimidine, 1,10-phenanthroline is expected to adsorb on silver via the lone pairs of the nitrogen atoms of the molecule.…”

Section: Introductionmentioning

confidence: 81%

“…The vibrational spectrum of 1,10-phenanthroline was first studied by Perkampus and Rother. 6 Then Altmann and Perkampus performed a normal coordinate analysis 16 of this molecule, on the basis of the force fields proposed by Schettino et al 17 for the in-plane vibrations of phenanthrene and by Scully and Whiffen 18 for the out-of-plane modes of aromatic molecules. More recently, Thornton and Watkins 7 reinvestigated the vibrational spectrum of 1,10-phenanthroline and its perdeuterated analogue and proposed a complete reassignment of the observed bands.…”

Section: Normal Mode Calculationsmentioning

confidence: 99%

“…Normal Coordinate Analysis of the Free Molecule. The vibrational spectrum of 1,10-phenanthroline was first studied by Perkampus and Rother . Then Altmann and Perkampus performed a normal coordinate analysis of this molecule, on the basis of the force fields proposed by Schettino et al .…”

Section: Normal Mode Calculationsmentioning

confidence: 99%

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Surface Enhanced Raman Scattering and Normal Coordinate Analysis of 1,10-Phenanthroline Adsorbed on Silver Sols

Muniz‐Miranda¹

2000

J. Phys. Chem. A

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The surface enhanced Raman scattering of 1,10-phenanthroline adsorbed on silver sol has been obtained and analyzed by using normal mode calculations based on a valence force field suitably determined for this molecule. Evidence has been found for Ag-N bond formation with the silver surface, supporting the validity of a chemisorption process. The experimental and calculated data suggest an adsorbate-substrate interaction with perpendicular or tilted orientation of the molecule with respect to the colloidal surface. The halide anion effect on the SER spectrum improves a charge-transfer enhancement process involving adsorbate and metal electronic states. The results obtained on colloids agree with those detected by measurements performed on silver electrode. The similarity between SERS and normal Raman spectra of the corresponding 1:2 Ag(I)phenanthroline complex indicates that the molecule is perturbed upon adsorption as well as upon coordination in the argentous complex.

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Section: Introductionmentioning

confidence: 81%

Section: Normal Mode Calculationsmentioning

confidence: 99%

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Surface Enhanced Raman Scattering and Normal Coordinate Analysis of 1,10-Phenanthroline Adsorbed on Silver Sols

Muniz‐Miranda¹

2000

J. Phys. Chem. A

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“…b Gas-phase IR spectra of phenanthrene (ref ). c Polarized IR/Raman spectra of single-crystal 1,10-phenanthroline (ref ). d Polarized Raman spectra of single-crystal phenazine (ref ).…”

Section: Methodsmentioning

confidence: 99%

Electron-Transfer Reorganization Energies of Isolated Organic Molecules

et al. 2002

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He I photoelectron spectra of phenanthrene (1), 1,10-phenanthroline (2), phenazine (3), dibenzo[a,c]anthracene (4), dibenzo[a,c]phenazine (5), and dipyrido[3,2-a;2‘3‘-c]phenazine (6) have been obtained. Assignment of the π ionization states was aided by electronic structure calculations: the first ionization state of 1, 2B1(π1), is observed at 7.888 ± 0.002 eV, 2B2(π1) of 2 is at 8.342 ± 0.002 eV, and 2B1g(π1) of 3 is at 8.314 ± 0.002 eV. Spectra of 4−6 are reported for the first time: 2A2(π1) of 4 is at 7.376 ± 0.002 eV, and both 5 (7.983 ± 0.002 eV) and 6 (8.289 ± 0.002 eV) exhibit quasi-degenerate first and second ionization states. Quantum-mechanical reorganization energies, λQM, were extracted from analyses of vibrational structure: values are 149 ± 5 (1), 167 ± 5 (2), 68 ± 2 (3), and 92 ± 4 (4) meV. Low-frequency modes were treated semiclassically: values of λ SC are estimated to be 21 ± 1 (1), 13 ± 1 (2), 22 ± 1 (3), 66 ± 1 (4), 27 ± 9 (5), and 16 ± 1 (6) meV. Reorganization energies (λ = λQM + λSC) of isolated molecules are 170 ± 5 (1), 180 ± 5 (2), 90 ± 2 (3), and 158 ± 4 (4) meV. Density functional calculations (B3LYP/6-311G++(d,p)) give λ values that are on average 63 meV lower than experimentally derived energies.

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“…These peaks are likely to arise from in-plane transition moments coming from the aromatic groups of the molecule: phenanthroline, pyridine, or phenyl groups. [19,20] As PM-IRRAS is only sensitive to transition dipolar moments perpendicular to the metal surface, these aromatic groups are likely to be oriented perpendicular to the plane of the substrate. Thus, the [Cu ¥ 3] molecule is likely to adsorb on gold with its two rings roughly perpendicular to the gold surface.…”

Section: Resultsmentioning

confidence: 99%