Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

Anibal J. Ramirez-Cuesta; Philip C.H. Mitchell; Stewart Parker; P. Mark Rodger

doi:10.1039/a907298e

Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

Anibal J. Ramirez-Cuesta, Philip C.H. Mitchell, Stewart Parker, P. Mark Rodger

Research output: Contribution to journal › Article › peer-review

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Abstract

We report an inelastic neutron scattering (INS) study of a templated layered chiral aluminophosphate: [Co(tn)₃]Al₃P₄O₁₆ · 2H₂O [tn is 1,3- diaminopropane, NH₂(CH₂)₃NH₂]. A detailed assignment of the experimental vibrational spectrum in the range 0-1000 cm^-1 has been made with the aid of molecular dynamics (MD) and density functional theory (DFT) calculations. We discuss the dynamics of interlayer water and template molecules (200-1000 cm^-1) and correlated phonon modes (16-150 cm^-1) of the aluminophosphate lattice and the interlayer species, and thereby infer some of the factors that stabilise this material.

Original language	English
Pages (from-to)	5711-5715
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	1
Issue number	24
DOIs	https://doi.org/10.1039/a907298e
State	Published - Dec 15 1999
Externally published	Yes

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title = "Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra",

abstract = "We report an inelastic neutron scattering (INS) study of a templated layered chiral aluminophosphate: [Co(tn)3]Al3P4O16 · 2H2O [tn is 1,3- diaminopropane, NH2(CH2)3NH2]. A detailed assignment of the experimental vibrational spectrum in the range 0-1000 cm-1 has been made with the aid of molecular dynamics (MD) and density functional theory (DFT) calculations. We discuss the dynamics of interlayer water and template molecules (200-1000 cm-1) and correlated phonon modes (16-150 cm-1) of the aluminophosphate lattice and the interlayer species, and thereby infer some of the factors that stabilise this material.",

author = "Ramirez-Cuesta, {Anibal J.} and Mitchell, {Philip C.H.} and Stewart Parker and Rodger, {P. Mark}",

year = "1999",

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Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra. / Ramirez-Cuesta, Anibal J.; Mitchell, Philip C.H.; Parker, Stewart et al.
In: Physical Chemistry Chemical Physics, Vol. 1, No. 24, 15.12.1999, p. 5711-5715.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

AU - Ramirez-Cuesta, Anibal J.

AU - Mitchell, Philip C.H.

AU - Parker, Stewart

AU - Rodger, P. Mark

PY - 1999/12/15

Y1 - 1999/12/15

N2 - We report an inelastic neutron scattering (INS) study of a templated layered chiral aluminophosphate: [Co(tn)3]Al3P4O16 · 2H2O [tn is 1,3- diaminopropane, NH2(CH2)3NH2]. A detailed assignment of the experimental vibrational spectrum in the range 0-1000 cm-1 has been made with the aid of molecular dynamics (MD) and density functional theory (DFT) calculations. We discuss the dynamics of interlayer water and template molecules (200-1000 cm-1) and correlated phonon modes (16-150 cm-1) of the aluminophosphate lattice and the interlayer species, and thereby infer some of the factors that stabilise this material.

AB - We report an inelastic neutron scattering (INS) study of a templated layered chiral aluminophosphate: [Co(tn)3]Al3P4O16 · 2H2O [tn is 1,3- diaminopropane, NH2(CH2)3NH2]. A detailed assignment of the experimental vibrational spectrum in the range 0-1000 cm-1 has been made with the aid of molecular dynamics (MD) and density functional theory (DFT) calculations. We discuss the dynamics of interlayer water and template molecules (200-1000 cm-1) and correlated phonon modes (16-150 cm-1) of the aluminophosphate lattice and the interlayer species, and thereby infer some of the factors that stabilise this material.

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DO - 10.1039/a907298e

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 24

ER -

Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

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