Vibrational analysis of polyaniline: A comparative study of leucoemeraldine, emeraldine, and pernigraniline bases

Quillard, S.; Louarn, G.; Lefrant, S.; MacDiarmid, A. C.

doi:10.1103/physrevb.50.12496

Cited by 724 publications

(516 citation statements)

References 50 publications

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“…The calculated normal mode frequencies of the two polymers are shown in Table I. The vibrational properties of PANi have been previously studied 35,36 in their base form and, for comparison, we also list those results in Table I. It should be pointed out that DFPT is based on the harmonic approximation and may not be valid at high temperature.…”

Section: A Vibrational Frequenciesmentioning

confidence: 99%

“…11 Though there have been a number of studies of the electronic and dynamic properties of PANi and PPyV, no consensus has been reached on the assignment of the vibrational modes. For example, experimental infrared ͑ir͒ mode frequencies have been published for PANi, [12][13][14] but one paper did not assign most of the observed modes, 13 and another assigned only the fundamental ones. 14 Using a harmonic potential with parameters transferred from other molecules, Kostić et al 15 calculated the vibrational modes, which are in quite good agreement with previously published data.…”

Section: Introductionmentioning

confidence: 99%

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Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination

et al. 2006

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. First-principles density functional studies of the dynamical properties of the conjugated polymers polyaniline and poly͑p-pyridyl vinyline͒ are presented in this work. We have employed linear response within density functional perturbation theory, as implemented in the CASTEP code, to investigate the Born effective charges, polarizabilities, and vibrational properties. With regard to the last, we have calculated the vibrational frequencies and made assignments of the modes for the two polymers. Most of the phonon modes have been classified and we have shown that the higher frequency modes are associated with C u H and C v N stretching modes. We also present the results of calculations of the polarizability and permittivity of the materials which are in reasonable agreement with the typical values of conjugated polymers. Dynamical Born effective charges have been calculated and compared with the Mulliken population atomic charges. It is found that notable differences exist between the Born effective charges for the nitrogen atoms in the conducting polymers, and we conclude that effective charges are more appropriate for use in the study of the dynamics of the systems. Differences are found in the ir absorption spectra obtained for the two polymers, which can be attributed to the structural differences of the two materials. It is found that the presence of the nitrogen atom plays an important role in determining their lattice dynamics.

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Section: A Vibrational Frequenciesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination

et al. 2006

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“…In addition, the broad band near 3400 cm" 1 is assigned to the N-H stretching mode for PANI, while the strong band at 1150 cm" 1 is an 'electronic-like* band considered to be a measure of the degree of delocalization of the electrons. 6,7 No observed shift of these typical PANI peaks (compared to neat PANI) indicates that the individual components of the composite are preserved; thus, there is no mixing on the molecular level between PANI and PSS.…”

Section: Resultsmentioning

confidence: 99%

Interfacial synthesis of electrically conducting polyaniline nanofiber composites

et al. 2004

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“…As commonly observed for PANi-ES, the quinoid band is less intense than the benzenoid band. The strong band at 1150 cm À1 (N ¼ Q ¼ N, Q representing the quinoid ring, related to the protonated form) was described by MacDiarmid [19] as the 'electronic-like band'. It is considered to be a measure of the degree of delocalisation of electrons and thus a characteristic peak of conducting PANi.…”

Section: Sample Designationmentioning

confidence: 99%

Concentration-dependent growth and morphology of doped polyaniline nanowires

Nair

Rajeswari

Natarajan

et al. 2013

Journal of Experimental Nanoscience

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Polyaniline nanowires with entangled network structures were synthesised through an electropolymerisation route using a step galvanostatic method on titanium substrate. The morphology of the synthesised polyaniline was investigated by scanning electron microscopy and transmission electron microscopy. The dependence of morphology on the concentration and duration of synthesis has also been studied. Structural characterisation has been done by UV-VIS spectroscopy and Fourier transform infrared spectroscopy. The concentration of the monomer and the duration of synthesis affect the morphology as well as the amount of nanowires deposited.

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Vibrational analysis of polyaniline: A comparative study of leucoemeraldine, emeraldine, and pernigraniline bases

Cited by 724 publications

References 50 publications

Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination

Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination

Interfacial synthesis of electrically conducting polyaniline nanofiber composites

Concentration-dependent growth and morphology of doped polyaniline nanowires

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