Zheng‐Wang Qu

Abstract Recently, it was found that the widely used stoichiometric reducing reagent LiAlH 4 can also be used as a useful catalyst for imine hydrogenation with H 2 under relatively mild conditions. In this work, extensive state‐of‐the‐art DFT calculations are conducted to explore the detailed catalytic mechanism. In sharp contrast to the recent proposal involving heterolytic H 2 ‐activation over Al−N amide bonds after multiple imine insertion, our new mechanism highlights the dual role of the Lewis‐acidic lithium cation in frustrated‐Lewis‐pair‐like activation of both imine substrate and H 2 when combined with the aluminum‐bound hydride and amide ligands, respectively. Ionic Li−N amide bonds are about 13 kcal/mol more reactive than Al−N amide bonds for H 2 activation, thus providing a useful structural feature for rational design of active hydrogenation catalysts.

Imine

Frustrated Lewis pair

Lithium amide

Amide

Heterolysis

Stoichiometry

10.1002/cctc.202100674

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Citations (11)

CCDC 2258964: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Dipendu Mandal Zheng‐Wang Qu Stefan Grimme Douglas W. Stephan

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2ftmtq

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CCDC 2258970: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Dipendu Mandal Zheng‐Wang Qu Stefan Grimme Douglas W. Stephan

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2ftn0y

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CCDC 2172267: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Dipendu Mandal Ting Chen Zheng‐Wang Qu Stefan Grimme Douglas W. Stephan

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2bxf4v

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CCDC 2209656: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Qiuming Liang Yimin Zeng Pedro A. Mendez Ocampo Hui Zhu Zheng‐Wang Qu

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2d5b75

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The Huggins band of ozone: A theoretical analysis

The Journal of Chemical Physics (2004)

Zheng‐Wang Qu Hui Zhu Sergy Yu. Grebenshchikov Reinhard Schinke Stavros C. Farantos

The Huggins band of ozone is investigated by means of dynamics calculations using a new (diabatic) potential energy surface for the 3 (1)A'(1B2) state. The good overall agreement of the calculated spectrum of vibrational energies and intensities with the experimental spectrum, especially at low to intermediate excitation energies, is considered as evidence that the Huggins band is due to the two C(s) potential wells of the 1B2 state rather than the single C2v well of the 2 (1)A'(1A1) state. The vibrational assignment of the "cold bands," based on the nodal structure of wave functions, on the whole supports the most recent experimental assignment [J. Chem. Phys. 115, 9311 (2001)]. The quantum mechanical spectrum is analyzed in terms of classical periodic orbits and the structure of the classical phase space.

10.1063/1.1814098

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Citations (37)

CCDC 2258963: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Dipendu Mandal Zheng‐Wang Qu Stefan Grimme Douglas W. Stephan

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2ftmsp

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CCDC 2233650: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Zahid Hussain Yong-an Luo Yile Wu Zheng‐Wang Qu Stefan Grimme

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, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2dz97y

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Single Electron Transfer to Diazomethane–Borane Adducts Prompts C−H Bond Activations

Angewandte Chemie International Edition (2019)

Levy L. Cao Jiliang Zhou Zheng‐Wang Qu Douglas W. Stephan

While (Ph

Boranes

Diazomethane

10.1002/anie.201912338

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Citations (26)

Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations

Angewandte Chemie (2015)

Meera Mehta Michael H. Holthausen Ian Mallov Manuel Pérez Zheng‐Wang Qu

Abstract Ketones are efficiently deoxygenated in the presence of silane using highly electrophilic phosphonium cation (EPC) salts as catalysts, thus affording the corresponding alkane and siloxane. The influence of distinct substitution patterns on the catalytic effectiveness of several EPCs was evaluated. The deoxygenation mechanism was probed by DFT methods.

Phosphonium

Deoxygenation

Hydrodeoxygenation

Alkane

10.1002/ange.201502579

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Citations (29)

Zheng‐Wang Qu

Papers

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H-Index

i-10 index

Papers

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H-Index

i-10 index