Simulation of vibrational spectra of polydichlorophosphazene by molecular dynamics calculations

Dumont, Denis; Bougeard, D.

doi:10.1016/s1089-3156(99)00017-3

Cited by 7 publications

(6 citation statements)

References 17 publications

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“…An interesting observation from the Raman spectra of the 14 N-MEEP and 15 N-MEEP is that there were no obvious differences. This leads to the conclusion that many of the expected vibrations associated with P-N bonding as identified with model compounds [33][34][35][36] do not appear to be Raman active, at least not in MEEP, and the spectrum is dominated by the vibrational modes of the side chains. The only difference found in the spectra that could be associated with P-N bonding was found in the peak at 625 cm -1 which is apparently a combination of a P-N bending mode 34,36 and a P-O mode.…”

Section: Resultsmentioning

confidence: 99%

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes

Luther¹,

Stewart²,

Budzien³

et al. 2003

J. Phys. Chem. B

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Comprehensive investigation of lithium ion complexation with 15N-labeled polyphosphazenes 15 N-poly[bis(2-(2-methoxyethoxy)ethoxy)phosphazene] (15 N-MEEP) and 15 N-poly-[((2-allylphenoxy)0.12(4-methoxyphenoxy)1.02(2-(2-methoxyethoxy)ethoxy)0.86)phosphazene] (15 N-HPP)was performed by NMR, IR, and Raman spectroscopies. Previous studies characterized the ionic transport through the polymer matrix in terms of “jumps” between neighboring polymer strands utilizing the electron lone pairs of the etherial oxygen nuclei with the nitrogen nuclei on the polyphosphazene backbone not involved. However, noteworthy changes were observed in the NMR, IR, and Raman spectra with the addition of lithium trifluoromethanesulfonate (LiOTf) to the polyphosphazenes. The data indicate that the preferred association for the lithium ion with the polymer is with the nitrogen nuclei, resulting in the formation of a “pocket” with the pendant groups folding around the backbone. NMR temperature-dependent spin−lattice relaxation (T 1) studies (13C, 31P, and 15N) indicate significant lithium ion interaction with the backbone nitrogen nuclei. These studies are in agreement with molecular dynamics simulations investigating lithium ion movement within the polyphosphazene matrix.

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Section: Resultsmentioning

confidence: 99%

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes

Luther¹,

Stewart²,

Budzien³

et al. 2003

J. Phys. Chem. B

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“…The BPM was applied to obtain the Raman spectra in MD studies of various polymers: polyethylene, polytetrafluoroethylene (PTFE), [69] polydichlorophosphazene. [70] For PTFE a crystalline unit cell containing 16 chains, each formed from 24 -(C 2 F 4 )-building units, was considered. A simplified BPM model retaining only the valence parameters and assuming that the value of the parameter for the CF bond is one half of the value for the CC bond permits an evaluation of the Raman spectrum, which is in qualitative agreement with the experimental one.…”

Section: Applications To Materials Polymersmentioning

confidence: 99%

Calculation of off‐resonance Raman scattering intensities with parametric models

Bougeard

Smirnov

2009

J Raman Spectroscopy

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The paper reviews applications of parametric models for calculations of the Raman scattering intensity of materials with the main emphasis on the performance of the bond polarizability model. The use of the model in studies of polymers, aluminosilicates, and nanostructures is discussed and the existing sets of electro-optical parameters as well as their transferability are analyzed. The paper highlights the interplay between the first-principles and parametric approaches to the Raman intensity calculations and suggests further developments in this field.

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“…Several models for PDCP chain have been proposed in the last couple of decades. [10] The structure suggested by Chetani et al [6] is not well accepted as it is in contradiction to MNDO calculations performed on small oligomers, [11,12] which show that the bond lengths of P-N bonds progressively become equivalent as the chain length of an oligomer grows. Distorted cis-trans planar conformation in which bond lengths of all P-N bonds are equal was proposed by Giglio et al [5] with torsional angles 1568 and 148 (instead of 1808 and 08 which is cis-trans planar) around P-N and N-P bonds, respectively.…”

Section: Introductionmentioning

confidence: 98%

“…[10] The short linear molecular oligomers are better models for the polymeric chain than cyclic oligomers. The force field derived for short linear phosphazenes [11,12] was modified by us for the linear polymeric systems using spectroscopic data and least square fitting.…”

Section: Introductionmentioning

confidence: 99%

Vibrational Dynamics and Heat Capacity in Polydichlorophosphazene (PDCP)

Singh

Mishra

Saxena

et al. 2007

Journal of Macromolecular Science, Part B

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Normal modes and their dispersion are reported for polydichlorophosphazene (PDCP). This polymer has several interesting features. Its backbone flexibility allows more than one structural possibility such as distorted cis-trans planar, cistrans planar. PDCP can be used to prepare different polyphosphazenes which have many applications such as fire resistant materials, photonic materials, membranes, etc.. Some of the distinguishing features of dispersion curves such as cross-over, bunching and Von Hove type of singularities are discussed and possible explanations are given in terms of symmetry considerations. Several new assignments, which are missing in earlier work, are reported.

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Simulation of vibrational spectra of polydichlorophosphazene by molecular dynamics calculations

Cited by 7 publications

References 17 publications

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes

Calculation of off‐resonance Raman scattering intensities with parametric models

Vibrational Dynamics and Heat Capacity in Polydichlorophosphazene (PDCP)

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Simulation of vibrational spectra of polydichlorophosphazene by molecular dynamics calculations

Cited by 7 publications

References 17 publications

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of 15N-Labeled Polyphosphazenes

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of 15N-Labeled Polyphosphazenes

Calculation of off‐resonance Raman scattering intensities with parametric models

Vibrational Dynamics and Heat Capacity in Polydichlorophosphazene (PDCP)

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Product

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On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes

On the Mechanism of Ion Transport through Polyphosphazene Solid Polymer Electrolytes: NMR, IR, and Raman Spectroscopic Studies and Computational Analysis of ¹⁵N-Labeled Polyphosphazenes