Concepedia

Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch

Prince Ravat, Tomáš Šolomek, Daniel Häußinger, Olivier Blacque, Michal Jurı́ček

Journal of the American Chemical Society · 2018 · 121 citations · 66 references

DOIFull text

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Concepts

Abstract

in comparison to cethrene. Our DFT calculations reveal that the larger ST gap is a result of electronic and geometric effects of the methyl substituents and show the potential of related systems to act as magnetic switches at room temperature.

References

66

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<i>OLEX2</i>: a complete structure solution, refinement and analysis program

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<i>SHELXT</i>– Integrated space-group and crystal-structure determination

George M. Sheldrick · Acta Crystallographica Section A Foundations and Advances · 2014 · 28.6K citations · Full text

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

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Single-crystal structure validation with the program<i>PLATON</i>

Anthony L. Spek · Journal of Applied Crystallography · 2003 · 13.9K citations · Full text

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