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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DOI 10.1039/A907298E
Impact Factor 3.676
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Abstract

We report an inelastic neutron scattering (INS) study of a templated layered chiral aluminophosphate: [Co(tn)3]Al3P4O16ยท2H2O [tn is 1,3-diaminopropane, NH2(CH2)3NH2]. A detailed assignment of the experimental vibrational spectrum in the range 0โ€“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 (200โ€“1000 cm-1) and correlated phonon modes (16โ€“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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DOI: 10.1039/C3CP90065G

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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