Concepedia

A computational mechanistic study of pH-dependent alcohol dehydrogenation catalyzed by a novel [C,N] or [C,C] cyclometalated Cp*Ir complex in aqueous solution

Dan-Dan Zhang, Xiankai Chen, Hui-Ling Liu, Xu-Ri Huang

New Journal of Chemistry · 2014 · 10 citations · 54 references

DOI

Concepts

Abstract

Our results have elucidated the impressive performance of a catalyst in alcohol dehydrogenation in aqueous solution by tuning the pH value.

References

54

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 29.2K citations · Full text

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 16.7K citations

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Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Dirk Andrae, U. H�u�ermann, Michael Dolg et al. · Theoretica Chimica Acta · 1990 · 8.4K citations

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Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.1K citations

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Density Functionals with Broad Applicability in Chemistry

Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research · 2008 · 7K citations