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Florian Mulks @ffmulks.bsky.social · 6d

This model also reproduces experimental electrophilicity and nucleophilicity scales for 21 electrophiles and 20 nucleophiles, with R2 correlations of 0.98 and 0.94, respectively.

Florian Mulks @ffmulks.bsky.social · 6d

In this model, the electrophile–nucleophile interaction energy is modeled by perturbations in the chemical and external potentials of the isolated species. The GC-GPRI accurately identifies the most reactive hard and soft atoms in complex molecules with multiple reactive sites.

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Florian Mulks @ffmulks.bsky.social · 6d

The GC-GPRI is derived within the zero-temperature grand canonical ensemble conceptual density-functional theory (CDFT) framework using a perturbative approach.

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Florian Mulks @ffmulks.bsky.social · 6d

Abstract: The Grand Canonical General-Purpose Reactivity Indicator (GC-GPRI) is introduced as a tool for predicting reactivity and for discerning the relative electrophilicity and nucleophilicity of electrophiles and nucleophiles, respectively.

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Florian Mulks @ffmulks.bsky.social · 6d

Thanks to my postdoc Yoshio Barrera for setting this colab up with his home institution. This was one of his last PhD projects with some of the great minds of conceptual density functional theory, Prof. James Anderson and Prof. Paul Ayers.

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Florian Mulks @ffmulks.bsky.social · 6d

Check out our recent adventure in making simple tools for rationalizing broad chemical reactivity. The math may look a bit scary but the application is as straightforward as it gets with any standard DFT tools.

Now in early view: lnkd.in/eEnzKvuQ

This link will take you to a page that’s not on LinkedIn

lnkd.in

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Florian Mulks @ffmulks.bsky.social · 12d

Our work was the core foundation for some exciting application studies — reductions of carbodications with hydride donors! — which sadly slipped past the peer-review @angewandtechemie.bsky.social .

Thanks for the collaboration by the authors in fixing this. onlinelibrary.wiley.com/doi/10.1002/...

Corrrection to “1,4‐Dearomatization of Pyridines and Quinolines Enabled by the Carbodication Lewis Acid”

Click on the article title to read more.

onlinelibrary.wiley.com

Florian Mulks @ffmulks.bsky.social · Jun 10

Just accepted: Benjamin's deep dive into the "π-Electron Donation at the Sulfoximidoyl Nitrogen Atom". Pre-editing version: doi.org/10.1002/anie... Happy to contribute to this mechanistic study in a collaboration with Carsten Bolm.

π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom

Knowledge of the physicochemical properties and the reactivity of functional groups is invaluable in organic chemistry. While substantial understanding of properties/reactivities exists for standard ...

doi.org

Florian Mulks @ffmulks.bsky.social · Apr 17

Our minireview on trityl cation applications hot off the press @synthesis1969.bsky.social
— carbocations are just getting started! Check it out at:
doi.org/10.1055/a-25...

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Florian Mulks @ffmulks.bsky.social · Mar 19

Check out Yoshio's preview article "Strained diradicaloids for σ-bond-insertion reactions: A breakthrough in drug discovery" in Chem @CellCellPress authors.elsevier.com/a/1knqg8jWHE...

We highlight Houk and Garg's exciting paper in print at Nature.
www.nature.com/articles/s41...

authors.elsevier.com

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Florian Mulks @ffmulks.bsky.social · Mar 19

Check out Yoshio's preview article "Strained diradicaloids for σ-bond-insertion reactions: A breakthrough in drug discovery" in Chem @CellCellPress authors.elsevier.com/a/1knqg8jWHE...

We highlight Houk and Garg's exciting paper in print at Nature.
www.nature.com/articles/s41...

authors.elsevier.com

Florian Mulks @ffmulks.bsky.social · Feb 21

Thank you for the invitation to the special collection on modern Lewis acid chemistry, @riedellab.bsky.social @grebgroup.bsky.social and Meeta!

Thank you to EurJIC for the invitation to the EurJIC Talents collection!

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Florian Mulks @ffmulks.bsky.social · Feb 21

Congratulations to Yanick @thetimebreaker.bsky.social on the discovery of a direct access to "electron-rich" triphenylcarbenium triflates via a Friedel Crafts cascade from carboxylic acids and arenes. The paper was just accepted in EurJIC:
chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...

One‐Step Synthesis of Donor‐Substituted Symmetric and Unsymmetric Trityl Cations from Arenes and Benzoic Acids

In this study, we report that reacting electron-rich arenes and benzoic acids with trifluoromethanesulfonic anhydride gives convenient one-step and one-pot access to triphenylmethylium trifluorometha...

chemistry-europe.onlinelibrary.wiley.com

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Florian Mulks @ffmulks.bsky.social · Feb 5

Organic Lewis acids are picking up traction!
Check out Yiwei's update short review
Recent Applications of Triphenylmethyl (Trityl) Cations in Synthesis
doi.org/10.1055/a-25...

Recent Applications of Triphenylmethyl (Trityl) Cations in Synthesis

Thieme E-Books & E-Journals

doi.org

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Florian Mulks @ffmulks.bsky.social · Jan 8

New year, new group website:
mulksgrp.ac/post/website...

Check it out. Thanks to our student assistant for the excellent work.

We mainly improve its functionality to make it a more active space for sharing ideas and useful tutorials. See you there!

News | mulksgrp

mulksgrp at RWTH Aachen

mulksgrp.ac

Florian Mulks @ffmulks.bsky.social · Jan 7

Yoshio from UNAM Mexico joins the group at @rwth.bsky.social as our first postdoc! Congratulations on the fellowship and we are excited to investigate reactions and reactivity descriptors with you!

Florian Mulks @ffmulks.bsky.social · Dec 24

An early Christmas present! Yiwei's update on the latest from triphenylcarbenium chemistry with a focus on applications in synthesis was published as "accepted manuscript" at Synthesis.

www.thieme-connect.com/products/ejo...

Thanks to Martin Oestreich for the invitation and fantastic process!

www.thieme-connect.com

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Florian Mulks @ffmulks.bsky.social · Aug 12

Big day for the group with Yanick being the first to finish a master thesis. Well done! #proudPi @RWTH
The nice trityl structures may have something to do with it, stay tuned.

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Florian Mulks @ffmulks.bsky.social · Jul 8

This work is dedicated to the late Ralph Pearson. His ingenious HSAB principle has helped me understand chemistry tremendously and I hope this work can become half as helpful to future students.

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Florian Mulks @ffmulks.bsky.social · Jul 8

This concept gives a better agreement with a large body of experimental results than established concepts. Simple cases can be intuitively judged, more complex ones require just three single point calculations.

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Florian Mulks @ffmulks.bsky.social · Jul 8

I utilise the different behaviour of radicals and lone pairs to introduce a new distinguishment between hard and soft reactive sites that circumvents many problems of established concepts.

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Florian Mulks @ffmulks.bsky.social · Jul 8

Have you ever wondered if there is a better intuitive way of understanding ambident reactivity than HSAB or orbital vs. charge-control? Kindly refer to "Hard and Soft Electrons and Holes" that is in press at Chem by Cell Press.
doi.org/10.1016/j.ch...

Redirecting

doi.org

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Florian Mulks @ffmulks.bsky.social · May 7

Our last visitor at the seminar of the Institute of Organic Chemistry of RWTH Aachen University did not have to travel far. Florian Kleemiß of the Institute of Inorganic Chemistry taught us on quantum crystallography and its uses in the investigation of chemical bonding. A very useful method!

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Florian Mulks @ffmulks.bsky.social · Mar 8

Our coordinated gem-carbodicarbene surrogate diiminium adducts were highlighted in the organic chemistry trend report in Nachrichten aus der Chemie! That is an exciting first for us. Thank you for the honour to Urs Gellrich.

onlinelibrary.wiley.com/doi/10.1002/...

Trendbericht Organische Chemie 2024

Unter anderem das hat die Organik im letzten Jahr bewegt: milde Oxidation mit Elektrochemie, Oxidation zu enantiomerenreinen Sulfonylverbindungen, Flüssigkristallphasen erkennen mit maschinellem Lern....

onlinelibrary.wiley.com

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Florian Mulks @ffmulks.bsky.social · Jan 15

We had the please to listen to Sebastian Riedel exciting adventures in the (surprisingly applicable!) generation of halonium ions, storage of chlorine, and more. Thanks a lot for your visit at the RWTH and for the valuable discussions and advice!

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