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Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics by Gema Raposo-Hernández; Enrique Sánchez Marcos; Rafael R. Pappalardo; José M. Martínez is a Physics and Astronomy article available to read on EtoBox.

What is Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics about?

Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, NiPc, CuPc, and ZnPc-are presented. Their complexity and rigidity make them a good testbed for the development of theoretical strategies that can complement the difficulties present in the experimental spectrum fitting. Classical and ab initio molecular dynamics trajectories are generated and employed as a source of structural information to compute average spectra for each MPc species. The original ZnPc force field employed in the classical molecular dynamics simulations has been modified in order to improve the agreement with the experimental EXAFS spectrum, and the modification strategy–based on MP2 optimized structures–being extended to the rest of MPcs. Both types of trajectories, classical and ab initio, provide very similar results, showing in all cases the main features present in the experimental spectra despite the different simulation timescales employed. Spectroscopical information has been analyzed on the basis of shells and legs contributions, making possible the comparison with the experimental fitting approaches. According to the simulations result

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Author

Gema Raposo-Hernández; Enrique Sánchez Marcos; Rafael R. Pappalardo; José M. Martínez

Publisher

AIP Publishing

Published

2023

Language

EN

Field

Physics and Astronomy (Physical Sciences)