Roushan Prakash Singh

CCDC 2544141: Experimental Crystal Structure Determination

Roushan Prakash Singh, Neal P. Mankad

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

Noninnocent Cyclopentadienyl Reactivity in an Al/Cr Heterobimetallic Complex

Roushan Prakash Singh, Neal P. Mankad

The cyclopentadienyl (Cp) ligand plays a pivotal role in organometallic chemistry. While it is traditionally regarded as an ancillary spectator ligand, increasing evidence shows that Cp and Cp* ligands can actively engage in bond-forming reactions with nucleophiles, electrophiles, and radicals to afford …

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CpFe(CO)2 Radical Generated from Dinuclear [CpFe(CO)2]2 and Mononuclear (Cp)(CO)2Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Kevin P. Quirion, Roushan Prakash Singh, Neal P. Mankad, Daniel H. Ess

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack …

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Molecular Design of Al(II) Intermediates for Small Molecule Activation

Roushan Prakash Singh, Neal P. Mankad

High Resolution Image Download MS PowerPoint Slide Promoting societally important small molecule activation processes with earth-abundant metals is foundational for a sustainable chemistry future. In this context, mapping new reaction pathways that would enable abundant main-group elements to mimic the behaviors of …

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A Light-Responsive Metal–Organic Framework with Perchlorinated Nanographene Ligands

Xin Zheng, Nikita Gupta, Haiying He, Jasleen K. Bindra et autres

Harnessing water as a sustainable electron source for artificial photosynthesis remains a significant challenge. This work presents Alice-MOF-1, a novel zirconium metal–organic framework (MOF) incorporating hexatopic ligands with a perchlorinated hexa- peri -hexabenzocoronene (HBC) core, as a photocatalyst for CO 2 reduction …

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Cooperative Heterobimetallic CO 2 Activation Involving a Mononuclear Aluminum(II) Intermediate

Roushan Prakash Singh, Kevin P. Quirion, Joshua Telser, Daniel H. Ess et autres

Molecular chemistry of aluminum most commonly involves Al III ions due to their noble gas electronic configurations. In contrast, the chemistry of Al II ions is underexplored and may contain undiscovered reaction manifolds. Here, we report the CO 2 activation chemistry of …

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Novel Light-Responsive Metal-Organic Framework with Perchlorinated Nanographene Ligands

Xin Zheng, Nikita Gupta, Haiying He, Jasleen K. Bindra et autres

Harnessing water as a sustainable electron source for artificial photosynthesis remains a significant challenge. This work presents Alice-MOF-1, a novel zirconium metal-organic framework incorporating hexatopic ligands with perchlorinated hexa-peri-hexabenzocoronene (HBC) cores, as a photocatalyst for CO2 reduction using water as the terminal …

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Cooperative CO2 activation involving a mononuclear aluminum(II) intermediate

Roushan Prakash Singh, Kevin P. Quirion, Joshua Telser, Daniel H. Ess et autres

An important aspect of sustainable chemistry research is the discovery of novel chemical mechanisms by which otherwise inert molecules become activated toward useful transformations by earth’s most abundant elements. Compounds involving the most abundant metal on earth, aluminum, most commonly involve AlIII …

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Frustrated Al/M Heterobimetallic Complexes (M = Cr, Mo, W) That Exhibit Both Lewis and Radical Pair Behavior

Roushan Prakash Singh, Neal P. Mankad

Exploration of new heterobinuclear Al/M combinations is relevant to contemporary strategies for cooperative bond activation. Here, we report the synthesis and characterization of six new Al/M heterobimetallic complexes (M = Cr, Mo, W) that exhibit end-on “isocarbonyl”-type Al─O═C═M bridges with metalloketene character …

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Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum-containing radical

Soumen Sinhababu, Roushan Prakash Singh, Maxim R. Radzhabov, Jugal Kumawat et autres

Several renewable energy schemes aim to use the chemical bonds in abundant molecules like water and ammonia as energy reservoirs. Because the O-H and N-H bonds are quite strong (>100 kcal/mol), it is necessary to identify substances that dramatically weaken these bonds …

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Aluminum-Containing Heterobimetallic Complexes as Versatile Platforms for Homogeneous Catalysis

Roushan Prakash Singh, Soumen Sinhababu, Neal P. Mankad

Within the broader area of heterobimetallic catalysis, Al/M compounds (M = any metal) are promising for the design and execution of catalytic manifolds. This Perspective reviews recent advances in Al/M heterobimetallic catalysis, focusing on their catalytic applications. Topics include polymerization, epoxide activation …

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CCDC 1900717: Experimental Crystal Structure Determination

Neha Jha, Roushan Prakash Singh, Paridhi Saxena, Manmohan Kapur