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Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

https://doi.org/10.1021/acs.jctc.1c00659

Maurer, Leonard R; Bursch, Markus; Grimme, Stefan; Hansen, Andreas (October 2021, Journal of Chemical Theory and Computation)

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Designing a Solution-Stable Distannene: The Decisive Role of London Dispersion Effects in the Structure and Properties of {Sn(C ₆ H ₂ -2,4,6-Cy ₃ ) ₂ } ₂ (Cy = Cyclohexyl)

https://doi.org/10.1021/jacs.1c09976

Stennett, Cary R.; Bursch, Markus; Fettinger, James C.; Grimme, Stefan; Power, Philip P. (December 2021, Journal of the American Chemical Society)

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Exploration of the Solid-State Sorption Properties of Shape-Persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates

https://doi.org/10.1021/jacs.0c01117

Schaub, Tobias A.; Prantl, Ephraim A.; Kohn, Julia; Bursch, Markus; Marshall, Checkers R.; Leonhardt, Erik J.; Lovell, Terri C.; Zakharov, Lev N.; Brozek, Carl K.; Waldvogel, Siegfried R.; et al (May 2020, Journal of the American Chemical Society)

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London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate

https://doi.org/10.1002/anie.202301919

Zou, Wenxing; Bursch, Markus; Mears, Kristian L.; Stennett, Cary R.; Yu, Ping; Fettinger, James C.; Grimme, Stefan; Power, Philip P. (April 2023, Angewandte Chemie International Edition)

Abstract Reaction of {LiC₆H₂−2,4,6‐Cyp₃⋅Et₂O}₂(Cyp=cyclopentyl) (1) of the new dispersion energy donor (DED) ligand, 2,4,6‐triscyclopentylphenyl with SnCl₂afforded a mixture of the distannene {Sn(C₆H₂−2,4,6‐Cyp₃)₂}₂(2), and the cyclotristannane {Sn(C₆H₂−2,4,6‐Cyp₃)₂}₃(3).2is favored in solution at higher temperature (345 K or above) whereas3is preferred near 298 K. Van't Hoff analysis revealed the3to2conversion has a ΔH=33.36 kcal mol⁻¹and ΔS=0.102 kcal mol⁻¹ K⁻¹, which gives a ΔG^{300 K}=+2.86 kcal mol⁻¹, showing that the conversion of3to2is an endergonic process. Computational studies show that DED stabilization in3is −28.5 kcal mol⁻¹per {Sn(C₆H₂−2,4,6‐Cyp₃)₂unit, which exceeds the DED energy in2of −16.3 kcal mol⁻¹per unit. The data clearly show that dispersion interactions are the main arbiter of the3to2equilibrium. Both2and3possess large dispersion stabilization energies which suppress monomer dissociation (supported by EDA results).
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