Strain Visualization for Strained Macrocycles

Colwell, Curtis; Price, Tavis W.; Stauch, Tim; Jasti, Ramesh

doi:10.26434/chemrxiv.11555814.v1

Cited by 13 publications

(18 citation statements)

References 25 publications

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“…In past studies, the localization of strain in inherently strained molecules has been associated with reactivity in the most strained regions of these molecules. 96 Based on these findings, educated guesses for the pressure-induced reactivity of the investigated fullerenes can now be made, since the regions with highest strain have been identified using the JEDI analysis.…”

Section: Strain Analysis and Compressibility Of Small Fullerenesmentioning

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: Strain Analysis and Compressibility Of Small Fullerenesmentioning

confidence: 99%

Modeling Molecules under Pressure with Gaussian Potentials

Scheurer

Dreuw

Epifanovsky

et al. 2020

J. Chem. Theory Comput.

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“…StrainViz was performed using the available software with the same functional and basis set. 26 Nuclear independent chemical shift (NICS) was calculated using aroma with 6-311+G* basis set and B3LYP functional. All calculations were performed using Gaussian-09 suite.…”

Section: Methodsmentioning

confidence: 99%

“…Thienothiophene 6 has an emission similar to BT[10]CPP at 585 nm. However, StrainViz analysis 26 of this thienothiophene incorporated CPP 6 revealed that there is less strain than BT[10]CPP. Furthermore, the strain is localized opposite the acceptor, (discussed later in more detail) which may provide additional acceptor stabilization in smaller nanohoops.…”

Section: Analysis Of Accepting Moiety Incorporation Into [10]cpp and mentioning

confidence: 99%

“…In m[n]CPPs, the phenylenes closest to the meta-connection are the least strained and the phenylene opposite the meta-connection is the most strained (Figure 5c). 26 The calculated emission of 13 is 517 nm, 77 nm (2507 cm -1 ) lower than BT [10]CPP. This is consistent with m[n]CPPs, which are blue-shifted relative to their [n]CPP counterparts.…”

Section: Analysis Of Accepting Moiety Incorporation Into [10]cpp and mentioning

confidence: 99%

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Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

Lovell¹,

Fosnacht²,

Colwell³

et al. 2020

Preprint

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Cycloparaphenylenes have promise as novel fluorescent materials. However, shifting their fluorescence beyond 510 nm is difficult. Herein, we computationally explore the effect on CPP photophysical properties of incorporating electron accepting and electron donating units at the CAM-B3LYP/6-311G** level. We demonstrate that incorporation of donor and acceptor units may shift the CPP fluorescence as far as 1193 nm. This computational work directs the synthesis of bright red-emitting CPPs. Furthermore, the nanohoop architecture allows for interrogation of strain effects on common conjugated polymer donor and acceptor units. Strain results in a bathochromic shift versus linear variants, demonstrating the value of using strain to push the limits of low band gap materials.

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“…In past studies, the localization of strain in inherently strained molecules has been associated with reactivity in the most strained regions of these molecules. 94 Based on these findings, educated guesses for the pressure-induced reactivity of the investigated fullerenes can now be made, since the regions with highest strain have been identified using the JEDI analysis.…”

Section: Strain Analysis and Compressibility Of Small Fullerenesmentioning

confidence: 99%

Modeling Molecules Under Pressure with Gaussian Potentials

Scheurer¹,

Dreuw²,

Epifanovsky³

et al. 2020

Preprint

Self Cite

View full text Add to dashboard Cite

<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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Strain Visualization for Strained Macrocycles

Cited by 13 publications

References 25 publications

Modeling Molecules under Pressure with Gaussian Potentials

Modeling Molecules under Pressure with Gaussian Potentials

Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

Modeling Molecules Under Pressure with Gaussian Potentials

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