Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer

Fukuda, Ryoichi; Nakatani, Kaho

doi:10.1021/acs.jpcc.8b10825

Cited by 15 publications

(16 citation statements)

References 43 publications

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“…volume. This ansatz allows the modeling of chemical reactions, [56][57][58] spectroscopic properties, 59,60 as well as electronic 61 and structural 55,62,63 changes of chemical systems under pressure.…”

Section: Introductionmentioning

confidence: 99%

Modeling Molecules under Pressure with Gaussian Potentials

Scheurer

Dreuw

Epifanovsky

et al. 2020

J. Chem. Theory Comput.

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The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, a new electronic struc-1 ture method for modeling atoms and molecules under pressure, the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) approach, is introduced. In this method, a set of Gaussian potentials is distributed evenly on the van der Waals surface of the investigated chemical system, leading to a compression of the electron density and the atomic scaffold. Since no parameters other than the pressure need to be specified, GOSTSHYP allows straightforward geometry optimizations and ab initio Molecular Dynamics simulations of chemical systems under pressure for non-expert users.Calculated energies, bond lengths and dipole moments under pressure fall within the range of established computational methods for high-pressure chemistry. A Diels-Alder reaction and the cyclotrimerization of acetylene showcase the ability of GOSTSHYP to model pressure-induced chemical reactions. The connection to mechanochemistry is pointed out.

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Section: Introductionmentioning

confidence: 99%

Modeling Molecules under Pressure with Gaussian Potentials

Scheurer

Dreuw

Epifanovsky

et al. 2020

J. Chem. Theory Comput.

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“…the connection between pressure and mechanical forces is patently obvious and has been appreciated by other authors as well. [7,42] The original FMPES scheme [49] was proposed as one of the fundamental methods in mechanochemistry to apply constant external stretching forces to F I G U R E 2 Application of the extreme pressure polarizable continuum model at the B3LYP [38][39][40] /6-31G(d) [41] level of theory for the Diels-Alder reaction between cyclopentadiene and ethylene, demonstrating the disappearance of the transition state at high pressures. Reprinted with permission from ref.…”

Section: Generalized Force-modified Potential Energy Surfacementioning

confidence: 99%

“…Examples include several chemical reactions under high pressures, for example, pericyclic reactions, [ 7 ] other Diels‐Alder reactions, [ 36 ] or the retrocycloaddition of the anthracene photodimer. [ 42 ] In addition, pressure‐induced changes in vibrational frequencies, [ 43 ] electronic excitation energies, [ 44 ] and lattice parameters in crystals, [ 45 ] as well as electronic changes in all elements of the periodic table, [ 46 ] have been reported. The examples demonstrate the wide applicability of XP‐PCM when describing diverse pressure‐induced processes.…”

Section: Theory and Applicationsmentioning

confidence: 99%

“…[ 48 ] As pressure is conveniently defined as the normal component of the force, F ⊥ , per area A ,

P = \frac{F_{⊥}}{A},

the connection between pressure and mechanical forces is patently obvious and has been appreciated by other authors as well. [ 7,42 ] The original FMPES scheme [ 49 ] was proposed as one of the fundamental methods in mechanochemistry to apply constant external stretching forces to molecules, [ 49–52 ] thereby allowing the calculation of various force‐dependent quantities in mechanochemical processes. [ 48 ] In essence, the constant external force is added to the nuclear gradient within a geometry optimization along the connecting line between two atoms, and convergence is achieved when the external force cancels the internal restoring force of the molecule.…”

Section: Theory and Applicationsmentioning

confidence: 99%

See 1 more Smart Citation

Quantum chemical modeling of molecules under pressure

Stauch

2020

Int J of Quantum Chemistry

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Pressure can be used to initiate a plethora of intriguing transformations and chemical reactions. During the past 10 years or so, several quantum chemical methods have been developed that describe the structural and electronic changes in molecules under pressure. This perspective focuses on three of these methods: the extreme pressure polarizable continuum model, the generalized force-modified potential energy surface, and the hydrostatic compression force field approach. The theoretical background of each method is discussed, and several interesting applications are reviewed. The challenges that the field faces, as well as possible routes for future developments, are pointed out.

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“…volume. This ansatz allows the modeling of chemical reactions, [54][55][56] spectroscopic properties, 57,58 as well as electronic 59 and structural 53,60,61 changes of chemical systems under pressure.…”

Section: Introductionmentioning

confidence: 99%

Modeling Molecules Under Pressure with Gaussian Potentials

Scheurer¹,

Dreuw²,

Epifanovsky³

et al. 2020

Preprint

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<div> <div> <div> <p>The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, a new electronic structure method for modeling atoms and molecules under pressure, the <i>Gaussians On Sur</i><i>ace Tesserae Simulate HYdrostatic Pressure</i> (GOSTSHYP) approach, is introduced. In this method, a set of Gaussian potentials is distributed evenly on the van der Waals surface of the investigated chemical system, leading to a compression of the electron density and the atomic scaffold. Since no parameters other than the pressure need to be specified, GOSTSHYP allows straightforward geometry optimizations and <i>ab initio</i> Molecular Dynamics simulations of chemical systems under pressure for non-expert users. Calculated energies, bond lengths and dipole moments under pressure fall within the range of established computational methods for high-pressure chemistry. A Diels-Alder reaction and the cyclotrimerization of acetylene showcase the ability of GOSTSHYP to model pressure-induced chemical reactions. The connection to mechanochemistry is pointed out. </p> </div> </div> </div>

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Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer

Cited by 15 publications

References 43 publications

Modeling Molecules under Pressure with Gaussian Potentials

Modeling Molecules under Pressure with Gaussian Potentials

Quantum chemical modeling of molecules under pressure

Modeling Molecules Under Pressure with Gaussian Potentials

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