Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes

Akalin, Elif; Akyüz, Sevim

doi:10.1016/s0022-2860(98)00780-7

Cited by 66 publications

(28 citation statements)

References 10 publications

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“…[20,44] The C-C-N bond angle values (Table S1, Supporting Information) of anilinium sulfate are in agreement with the bond angle reported for aniline and transition metal aniline complexes. [36,46] The bond angles C-C-N, H-N-H and C-N-H of anilinium sulfate are in agreement with the bond angles reported for aniline derivatives. [5,46] In the amino group, the nitrogen atom is likely out-of-plane, with a torsional angle C-C-C-N around 177 • or (around 3 • ).…”

Section: Geometrical Parameterssupporting

confidence: 82%

“…[36,46] The bond angles C-C-N, H-N-H and C-N-H of anilinium sulfate are in agreement with the bond angles reported for aniline derivatives. [5,46] In the amino group, the nitrogen atom is likely out-of-plane, with a torsional angle C-C-C-N around 177 • or (around 3 • ). Existence of this angle has been interpreted to be caused by the asymmetric interaction between the NH 2 group and the benzene ring plane.…”

Section: Geometrical Parameterssupporting

confidence: 80%

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FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

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The FT-IR and FT-Raman spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering (SERS) was recorded from a silver electrode. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface. The direction of the charge transfer contribution to SERS has been discussed from the frontier orbital theory.

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Section: Geometrical Parameterssupporting

confidence: 82%

Section: Geometrical Parameterssupporting

confidence: 80%

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

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“…36 Akalin and Akyuz cited an increase in the NAH twisting and wagging frequencies which was explained by hybridization changes causing variations in molecule geometry. 33 Akyuz and Davies noted a decreasing NAH frequency with decreasing temperature, indicating a stronger interaction with lower temperatures. 37 Finally, infrared spectroscopy was used to verify the presence of a metal-nitrogen and metal-halide bonds in various metal(II) halide-aniline complexes.…”

Section: Santiso-quinones Et Al and Dias Et Al Synthesized [Cu(c 2 mentioning

confidence: 98%

“…). [33][34][35][36] The amount of change in frequency varied directly with the basicity of the ligand, 34 and little effect on the aromatic ring was observed. 36 Akalin and Akyuz cited an increase in the NAH twisting and wagging frequencies which was explained by hybridization changes causing variations in molecule geometry.…”

Section: Santiso-quinones Et Al and Dias Et Al Synthesized [Cu(c 2 mentioning

confidence: 99%

A study of Cu(I)‐ethylene complexation for olefin–paraffin separation

Chen¹,

Eldridge²,

Rosen³

et al. 2011

AIChE Journal

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The current cryogenic distillation technology used for olefin–paraffin separation incurs extensive capital and operating costs. An alternative olefin–paraffin separation process, based on reactive absorption, could yield significant cost reductions. The research efforts described herein explored the structural characteristics of an NMP‐CuCl‐aniline absorption solution with ethylene to aid future development of olefin–paraffin separation systems. Solution IR and 1H NMR spectroscopy suggested weak and labile Cu(I)‐ethylene and Cu(I)‐aniline coordination, which point to the coexistence of multiple structures in solution. Experiments also revealed solvent‐dependent and temperature‐dependent coordination. The agreement of the collected spectral data with literature implied single ethylene coordination, whereas the Cl− ion likely remained coordinated with Cu(I). Solvent interference prohibited detailed investigation of IR spectra, but 1H NMR spectroscopy showed more promise as an analytical technique for the NMP‐CuCl‐aniline‐ethylene system. Finally, a tradeoff appears to exist between ethylene capacity and complex stability, and thus, an optimal ligand must be found that balances these two competing needs. © 2010 American Institute of Chemical Engineers AIChE J, 2011

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“…All calculated geometrical parameters obtained at the DFT level of theory are in very good agreement with the experimental structural parameters, [5,6] as shown in Table 1. Furthermore, internal force constants can be compared to those reported for sulfone derivatives, [31,32] anilines [33,34] and typical aryl compounds. The large bond force constant of the S-O linkage (9.21 mdyn/Å) confirms its essentially covalent double bond nature.…”

Section: Uv Absorption Spectramentioning

confidence: 99%

Surface‐enhanced Raman scattering and density functional theory studies of bis(4‐aminophenyl)sulfone

Diaz-Fleming

Célis

Fredes

et al. 2009

J Raman Spectroscopy

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Raman and surface-enhanced Raman scattering (SERS) spectra of dapsone by using colloidal silver nanoparticles have been recorded. Density functional theory was used for the optimization of ground state geometries and simulation of the vibrational spectrum of this molecule. The SERS spectrum with a large silver cluster as a model metallic surface was simulated for the first time. Taking into account the experimental and calculated Raman as well as the SERS normal modes and the corresponding assignments, along with the modeling of the free dapsone and the one in the presence of the colloidal silver nanoparticles, the importance of the sulfone group on the SERS effect in dapsone was inferred.

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Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes

Cited by 66 publications

References 10 publications

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

A study of Cu(I)‐ethylene complexation for olefin–paraffin separation

Surface‐enhanced Raman scattering and density functional theory studies of bis(4‐aminophenyl)sulfone

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