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Dive into the research topics where Maoping Pu is active.

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Featured researches published by Maoping Pu.


Chemistry: A European Journal | 2015

Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two‐Step Pathway in the Frustrated Lewis Pair Reaction

Maoping Pu; Timofei Privalov

The role solvent plays in reactions involving frustrated Lewis pairs (FLPs)-for example, the stoichiometric mixture of a bulky Lewis acid and a bulky Lewis base-still remains largely unexplored at the molecular level. For a reaction of the phosphorus/boron FLP and dissolved CO2 gas, first principles (Born-Oppenheimer) molecular dynamics with explicit solvent reveals a hitherto unknown two-step reaction pathway-one that complements the concerted (one-step) mechanism known from the minimum-energy-path calculations. The rationalization of the discovered reaction pathway-that is, the stepwise formation of PC and OB bonds-is that the environment (typical organic solvents) stabilizes an intermediate which results from nucleophilic attack of the phosphorus Lewis base on CO2 . This finding is significant because presently the concerted reaction-path paradigm predominates in the rationalization of FLP reactivity. Herein we point out how to attain experimental proof of our results.


ChemPhysChem | 2014

Ab Initio Molecular Dynamics Study of Hydrogen Cleavage by a Lewis Base [tBu3P] and a Lewis Acid [B(C6F5)3] at the Mesoscopic Level—Dynamics in the Solute–Solvent Molecular Clusters

Maoping Pu; Timofei Privalov

With the help of state-of-the-art ab initio molecular dynamics methods, we investigated the reaction pathway of the {tBu3 P + H2 + B(C6 F5 )3 } system at the mesoscopic level. It is shown that: i) the onset of H2 activation is at much larger boron⋅⋅⋅phosphorus distances than previously thought; ii) the system evolves to the product in a roaming-like fashion because of quasi-periodic nuclear motion along the asymmetric normal mode of P⋅⋅⋅HH⋅⋅⋅B fragment; iii) transient configurations of a certain type are present despite structural interference from the solvent; iv) transient-state configurations with sub-picosecond lifetime have potentially interesting infrared activity in the organic solvent (toluene) as well as in the gas phase. The presented results should be helpful for future experimental and theoretical studies of frustrated Lewis pair (FLP) activity.


ChemPhysChem | 2014

How Frustrated Lewis Acid/Base Systems Pass through Transition-State Regions: H2 Cleavage by [tBu3P/B(C6F5)3]

Maoping Pu; Timofei Privalov

We investigate the transition-state (TS) region of the potential energy surface (PES) of the reaction tBu3P + H2 + B(C6F5)3 → tBu3P-H(+) + (-)H-B(C6F5)3 and the dynamics of the TS passage at room temperature. Owing to the conformational inertia of the phosphane⋅⋅⋅borane pocket involving heavy tBu3P and B(C6F5)3 species and features of the PES E(P⋅⋅⋅H, B⋅⋅⋅H | B⋅⋅⋅P) as a function of P⋅⋅⋅H, B⋅⋅⋅H, and B⋅⋅⋅P distances, a typical reactive scenario for this reaction is a trajectory that is trapped in the TS region for a period of time (about 350 fs on average across all calculated trajectories) in a quasi-bound state (scattering resonance). The relationship between the timescale of the TS passage and the effective conformational inertia of the phosphane⋅⋅⋅borane pocket leads to a prediction that isotopically heavier Lewis base/Lewis acid pairs and normal counterparts could give measurably different reaction rates. Herein, the predicted quasi-bound state could be verified in molecular collision experiments involving femtosecond spectroscopy.


Chemistry: A European Journal | 2013

Binding of CO2 by a Mes2PCH2CH2B(C6F5)2 Species: An Involvement of the Ground State Species in a Low-Energy Pathway

Maoping Pu; Timofei Privalov

Binding of CO2 by a Mes(2)PCH(2)CH(2)B(C6F5)(2) Species : An Involvement of the Ground State Species in a Low-Energy Pathway


Journal of the American Chemical Society | 2012

Toward Controlling Water Oxidation Catalysis: Tunable Activity of Ruthenium Complexes with Axial Imidazole/DMSO Ligands

Lei Wang; Lele Duan; Beverly Stewart; Maoping Pu; Jianhui Liu; Timofei Privalov; Licheng Sun


Journal of Chemical Physics | 2013

Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]

Maoping Pu; Timofei Privalov


Inorganic Chemistry | 2014

Uncovering the role of intra- and intermolecular motion in frustrated Lewis acid/base chemistry: ab initio molecular dynamics study of CO2 binding by phosphorus/boron frustrated Lewis pair [tBu3P/B(C6F5)3].

Maoping Pu; Timofei Privalov


Israel Journal of Chemistry | 2015

Chemistry of Intermolecular Frustrated Lewis Pairs in Motion: Emerging Perspectives and Prospects

Maoping Pu; Timofei Privalov


International Journal of Quantum Chemistry | 2014

Multiple‐pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective

Maoping Pu; Timofei Privalov


Journal of Physical Chemistry A | 2011

Mononuclear homoleptic allyl complexes of the first row transition metals: species with unusual metal electronic configurations.

Maoping Pu; Qian-shu Li; Yaoming Xie; R. Bruce King; Henry F. Schaefer

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Qian-shu Li

South China Normal University

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Lei Wang

Royal Institute of Technology

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Lele Duan

Royal Institute of Technology

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Licheng Sun

Royal Institute of Technology

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Bin Peng

South China Normal University

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