We are the Computational Chemistry Lab (CCL) at IISc Bengaluru, Department of Organic Chemistry. Student run Twitter profile.
Bangalore
Joined November 2021
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We unravel how dirhodium catalysts build chiral sulfur centers, revealing an unexpected mechanistic blueprint through kinetics, spectroscopy, and computation. Congratulations, @MaheshHarariya and @Narmatha57 on your new paper! pubs.acs.org/inocaj/article/…
Congratulations to Mahesh @MaheshHarariya on successfully defending his PhD thesis! We sincerely thank Prof. R. B. Sunoj @sunojchemlab for graciously conducting the in-person thesis viva at @iiscbangalore, & Prof. Dean Tantillo @TantilloLab for his thorough review of the thesis.
We decode why a Pd-catalyzed multicomponent reaction selectively forms one product over eight possible outcomes through computational methods. Congratulations, @kritigu17669152 on your ACS Editors' Choice paper in @InorgChem @ACSPublications pubs.acs.org/doi/full/10.102…
Out now in @InorgChem!
We reveal a previously unexplored triplet-state pathway in dirhodium tetracarboxylates facilitating phosphine ligand isomerization & orthometalation under mild conditions. Congrats @MaheshHarariya @Narmatha57 and @BibhasBorah
doi.org/10.1021/acs.inorgche…
Congratulations to Ritwika @chatt_ritwika on successfully defending her PhD thesis! We sincerely thank Prof. Ankan Paul for graciously conducting the viva voce examination, and Prof. Dean Tantillo @TantilloLab for his thorough and meticulous review of the thesis.
New study out now in @JCIM_JCTC : QM/MM reveals the origin of stereodivergence in CALB-catalyzed transacylation tuned by noncovalent interactions. Congrats @MaheshHarariya and @balhara_reena!
pubs.acs.org/doi/10.1021/acs…
Study from the group now out in @J_A_C_S: Engineered myoglobin reduces ketones via stepwise MHAT + PCET, clarifying elusive Fe–H intermediates. Axial ligands/electric fields tune reactivity—guiding new metalloenzyme design. Congrats @chatt_ritwika!
pubs.acs.org/doi/10.1021/jac…
Our paper challenging the mechanism of Cu-catalyzed carbene insertion into N-H, O-H, & S-H bonds is published in JACS Au! 🎉
Congrats to co-first authors @arushiaol & @kritigu17669152! Thanks to @serbonline for funding!
Read it here: pubs.acs.org/doi/full/10.102…
Congratulations to Reena @balhara_reena on successfully defending her PhD thesis! We sincerely thank Prof. Kumar Vanka @KumarVanka1 for graciously conducting the in-person thesis viva at @iiscbangalore, and Prof. Dean Tantillo @TantilloLab for his thorough review of the thesis.
CCL@IISc retweeted
I’m delighted to share that I’ve been selected as one of the participant to attend the 74th Lindau Nobel Laureate Meeting in Chemistry to be held in Lindau, Germany. This is an incredible opportunity to engage with Nobel Laureates and to learn from the best in the field #LINO25
Our latest study unveils a crossover between conventional cross-coupling & carbene insertion pathways in a Pd-catalyzed C(sp²)–H insertion using experimental & computational tools. Congratulations @arushiaol Kritika @AnubhavGoswami6 @ArkoSeal Mayuk !
pubs.rsc.org/en/content/arti…
An account detailing our research on metal-associated enols as key intermediates in controlling enantioselectivity in carbene insertion reactions is now available online.
Congratulations @DevDodiya2 @MaheshHarariya !
thieme-connect.com/products/…
Pleased to share our recent publication in @ACSCatalysis revealing the pivotal role of the intrinsic electric field in driving the catalytic efficiency of fumarase and insights into enzymatic olefin hydration. Congratulations @chatt_ritwika @balhara_reena pubs.acs.org/doi/10.1021/acs…
Our group’s review on carbene insertion mechanisms and stereoselectivity is now published in Chemical Society Reviews! Big shoutout to Reena & Ritwika for this exciting work! 👏🌟 @ChemSocRev @balhara_reena @chatt_ritwika @RoySocChem.
pubs.rsc.org/en/content/arti…
Our latest publication in @ACSCatalysis underscores the crucial role of cesium base and Rh catalyst in attaining unique chemoselectivity for C-H insertion over O-H in phenols, as shown by Ab initio quantum calculations. Congratulations @RominGogoi! pubs.acs.org/doi/full/10.102…
CCL@IISc retweeted
Just out @NatureComms, our mild, carbene-catalyzed atroposelective synthesis of N-aryl Phthalimides/Maleimides via acid activation strategy. Congratulations Soumen & Sowmya👏! Thank U🙏@serbonline for funding & @JindalLab for DFT studies!
@iiscbangalore
rdcu.be/dNhVX
Happy to have contributed in this interesting work! Congratulations @sapnarawat1004 @GaneshAK1612 @Tushraa!
Our catalytic, strain-enabled strategy for accessing functionalized skipped dienes in a highly stereoselective fashion is now out in @ACSCatalysis. Thanks, @serbonline @iiscbangalore, for funding. Thanks, @JindalLab, for the DFT studies. pubs.acs.org/doi/full/10.102…
CCL@IISc retweeted
Check out our latest preprint on @ChemRxiv on dearomative cascade cyclo addition reaction.
Nice work by @pramod88794451
and sanghamitra. Thanks @JindalLab for the collaboration chemrxiv.org/engage/chemrxiv…
Excited to share that our perspective on "Transition Metal Catalyzed MCRs Based on Trapping of Allylic Electrophiles" is published in @ChemCatChem and can be viewed at doi.org/10.1002/cctc.2023012…. Congratulations to the authors @kritigu17669152 @MaheshHarariya @arushiaol .
CCL@IISc retweeted
Happy😃to share the NHC-catalyzed synthesis of C‐O axially chiral diaryl ethers by desymmetrization, just out in @angew_chem. Thank you @serbonline for funding the work🙏, @JindalLab for DFT studies👍! Congratulations @SayanShee7 et al👏!
@iiscbangalore
onlinelibrary.wiley.com/doi/…
