Chem. Soc. Rev.

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Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

21 July, 2014 - 08:17

Chem. Soc. Rev., 2014, 43,4940-4952
DOI: 10.1039/C3CS60469A, Tutorial ReviewAndras Stirling, Nisanth N. Nair, Agusti Lledos, Gregori Ujaque
The controversial reaction mechanism considering experimental results and theoretical treatment from static to ab initio molecular dynamic simulations is reviewed.
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Aromaticity in transition structures

21 July, 2014 - 08:17

Chem. Soc. Rev., 2014, 43,4909-4921
DOI: 10.1039/C4CS00012A, Tutorial ReviewPaul von Rague Schleyer, Judy I. Wu, Fernando P. Cossio, Israel Fernandez
This tutorial review presents interpretative computational tools to describe and quantify the different manifestations of aromaticity in transition structures.
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Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization

21 July, 2014 - 08:17

Chem. Soc. Rev., 2014, 43,5009-5031
DOI: 10.1039/C3CS60447K, Review ArticleDjamaladdin G. Musaev, Travis M. Figg, Alexey L. Kaledin
The C-H functionalization strategies, complexity in Pd-catalyzed chemical transformations, unprecedented Pd-clustering, base (Cs-halide) and weakly coordinated amino acid ligand effects.
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Conceptual DFT: chemistry from the linear response function

21 July, 2014 - 08:17

Chem. Soc. Rev., 2014, 43,4989-5008
DOI: 10.1039/C3CS60456J, Review ArticlePaul Geerlings, Stijn Fias, Zino Boisdenghien, Frank De Proft
This review highlights the evaluation, visualization and interpretation of the linear response function, retrieving physical and chemical concepts like the atomic shell structure, electron delocalisation, aromaticity and anti-aromaticity,....
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Self-assembled capsules based on tetrafunctionalized calix[4]resorcinarene cavitands

15 July, 2014 - 06:54

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00153B, Review ArticleKenji Kobayashi, Masamichi Yamanaka
The hemispherical structures of calix[4]resorcinarene cavitands are suitable for forming capsular assemblies with guest encapsulations through various intermolecular interactions.
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Recycling of carbon dioxide to methanol and derived products - closing the loop

15 July, 2014 - 06:54

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00122B, Review ArticleAlain Goeppert, Miklos Czaun, John-Paul Jones, G. K. Surya Prakash, George A. Olah
Possible pathways to recycle CO2 to methanol, dimethyl ether and derived products in a sustainable anthropogenic carbon cycle are discussed.
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Gated molecular baskets

11 July, 2014 - 05:54

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00140K, Review ArticleKeith Hermann, Yian Ruan, Alex M. Hardin, Christopher M. Hadad, Jovica D. Badjic
The process of molecular gating is important for controlling the trafficking of guests to and from artificial molecular capsules.
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