Quantum Chemical Study of the Pressure‐dependent Phosphorescence of [Cr(ddpd)<sub>2</sub>]<sup>3+</sup>in the Solid State

Förster, Christoph; Osthues, Helena; Schwab, Dominik; Doltsinis, Nikos L.; Heinze, Katja

doi:10.1002/cphc.202300165

Cited by 5 publications

References 103 publications

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An algorithm for very high pressure molecular dynamics simulations

Tesi,

Cammi,

Granucci

et al. 2024

J Comput Chem

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We describe a method to run simulations of ground or excited state dynamics under extremely high pressures. The method is based on the introduction of a fictitious ideal gas that exerts the required pressure on a molecular sample and is therefore called XP‐GAS (eXtreme Pressure by Gas Atoms in a Sphere). The algorithm is most suitable for approximately spherical clusters of molecules described by quantum chemistry methods, Molecular Mechanics or mixed QM/MM approaches. We compare the results obtained by the algorithm here presented and by the XP‐PCM approach, based on a continuum description of the environment. As a test case, we study the conformational dynamics of 1,3‐butadiene either as an isolated molecule (“naked” butadiene) or embedded in a cluster of argon atoms, under pressures up to 15 GPa. Overall, our results show that the XP‐GAS QM/MM simulation method is in good agreement with the XP‐PCM QM/Continuum model (Cammi model) in describing the effect of the pressure on static properties as the equilibrium geometry of butadiene in the ground state. Furthermore, the comparison of XP‐GAS simulations with naked butadiene and butadiene in argon shows the importance, for XP‐GAS and related methods, of a realistic representation of the medium in modelling pressure effects.

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An algorithm for very high pressure molecular dynamics simulations

Tesi,

Cammi,

Granucci

et al. 2024

J Comput Chem

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Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

Zeller,

Hsieh,

Dononelli

et al. 2024

WIREs Comput Mol Sci

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The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the advent of the diamond anvil cell, an experimental technique that allows the application of pressures up to several hundred gigapascals. To complement high‐pressure experiments, a large number of computational tools have been developed. These techniques enable the simulation of chemical systems, their sizes ranging from single atoms to infinitely large crystals, under high pressure, and the calculation of the resulting structural, electronic, and spectroscopic changes. At the most fundamental level, computational methods using carefully tailored wall potentials allow the analytical calculation of energies and electronic properties of compressed atoms. Molecules and molecular clusters can be compressed either via mechanochemical approaches or via more sophisticated computational protocols using implicit or explicit solvation approaches, typically in combination with density functional theory, thus allowing the simulation of pressure‐induced chemical reactions. Crystals and other periodic systems can be routinely simulated under pressure as well, both statically and dynamically, to predict the changes of crystallographic data under pressure and high‐pressure crystal structure transitions. In this review, the theoretical foundations of the available computational tools for simulating high‐pressure chemistry are introduced and example applications demonstrating the strengths and weaknesses of each approach are discussed.This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Simulation Methods

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The photophysics and applications of molecular rubies

Förster,

Heinze

2024

Advances in Inorganic Chemistry

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Quantum Chemical Study of the Pressure‐dependent Phosphorescence of [Cr(ddpd)₂]³⁺in the Solid State

Cited by 5 publications

References 103 publications

An algorithm for very high pressure molecular dynamics simulations

An algorithm for very high pressure molecular dynamics simulations

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

The photophysics and applications of molecular rubies

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Quantum Chemical Study of the Pressure‐dependent Phosphorescence of [Cr(ddpd)2]3+in the Solid State

Cited by 5 publications

References 103 publications

An algorithm for very high pressure molecular dynamics simulations

An algorithm for very high pressure molecular dynamics simulations

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

The photophysics and applications of molecular rubies

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Product

Resources

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Quantum Chemical Study of the Pressure‐dependent Phosphorescence of [Cr(ddpd)₂]³⁺in the Solid State