Chem. Soc. Rev.

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Applied computational chemistry

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,4906-4908
DOI: 10.1039/C4CS90040E, EditorialIsrael Fernandez, Fernando P. Cossio
Guest editors Israel Fernandez and Fernando Cossio introduce this themed issue of Chemical Society Reviews on the topic of applied computational chemistry in honour of the 2013 Nobel Prize in Chemistry.
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New bonding modes of carbon and heavier group 14 atoms Si-Pb

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5106-5139
DOI: 10.1039/C4CS00073K, Review ArticleGernot Frenking, Ralf Tonner, Susanne Klein, Nozomi Takagi, Takayazu Shimizu, Andreas Krapp, Krishna K. Pandey, Pattiyil Parameswaran
Molecules which possess chemical bonds where a bare group-14 atom C-Pb is bonded to [sigma]-donor ligands L or to a transition metal fragment [TM] through donor-acceptor interactions are discussed together with an analysis of the bonding situation with modern quantum chemical methods.
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The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5089-5105
DOI: 10.1039/C4CS00040D, Review ArticleMarc Garcia-Borras, Silvia Osuna, Josep M. Luis, Marcel Swart, Miquel Sola
The molecular structure and chemical reactivity of endohedral metallofullerenes can be greatly predicted and rationalized by their local and global aromaticity.
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Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5067-5088
DOI: 10.1039/C3CS60481K, Review ArticleOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.M. Parthey, M. Kaupp
The application of quantum-chemical methods to both organic and transition-metal mixed-valence systems is reviewed, with particular emphasis on how to describe correctly delocalisation vs. localisation near the borderline between Robin-Day classes II and III.
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A tutorial for understanding chemical reactivity through the valence bond approach

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,4968-4988
DOI: 10.1039/C4CS00043A, Tutorial ReviewDandamudi Usharani, Wenzhen Lai, Chunsen Li, Hui Chen, David Danovich, Sason Shaik
This tutorial teaches the interested how to comprehend and predict reactivity patterns in a variety of reaction types.
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A theoretical view of protein dynamics

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5051-5066
DOI: 10.1039/C3CS60474H, Review ArticleModesto Orozco
Moving from a traditional static picture of proteins to an alternative dynamic paradigm is one of the biggest challenges of structural biology, and the point where modeling can contribute the most. I review here the current state of the art in theoretical methods for dynamic representation of proteins.
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How cyclobutanes are assembled in nature - insights from quantum chemistry

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5042-5050
DOI: 10.1039/C3CS60452G, Review ArticleYoung J. Hong, Dean J. Tantillo
Theoretical work on the biosynthetic production of complex, cyclobutane-containing natural products is described.
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The activation strain model and molecular orbital theory: understanding and designing chemical reactions

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,4953-4967
DOI: 10.1039/C4CS00055B, Tutorial ReviewIsrael Fernandez, F. Matthias Bickelhaupt
In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as opposed to measuring or simply computing them) requires a causal reactivity model.
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Chemical applications carried out by local pair natural orbital based coupled-cluster methods

21 July, 2014 - 09:17

Chem. Soc. Rev., 2014, 43,5032-5041
DOI: 10.1039/C4CS00050A, Review ArticleManuel Sparta, Frank Neese
Local pair natural orbital coupled-cluster methods are suitable for accurate assessment of the energies of large molecular and supramolecular systems.
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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 - 09:17

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 - 09:17

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 - 09:17

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 - 09:17

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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Smart chemistry in polymeric nanomedicine

17 July, 2014 - 08:17

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00133H, Review ArticleRong Tong, Li Tang, Liang Ma, Chunlai Tu, Ryan Baumgartner, Jianjun Cheng
This review provides an overview of smart chemistry developed and utilized in the last 5-10 years in polymer-based drug delivery nanomedicine.
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Self-assembled capsules based on tetrafunctionalized calix[4]resorcinarene cavitands

15 July, 2014 - 07:54

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 - 07:54

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 - 06:54

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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Trianionic pincer and pincer-type metal complexes and catalysts

11 July, 2014 - 06:54

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00111G, Review ArticleMatthew E. O'Reilly, Adam S. Veige
This review provides a comprehensive examination of the synthesis, characterization, properties, and catalytic applications of trianionic pincer metal complexes.
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Yellow/orange emissive heavy-metal complexes as phosphors in monochromatic and white organic light-emitting devices

11 July, 2014 - 06:54

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00110A, Review ArticleCong Fan, Chuluo Yang
This article reviews the development of the yellow/orange emissive heavy-metal complexes used in organic light-emitting devices.
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Design, synthesis and excited-state properties of mononuclear Ru(II) complexes of tridentate heterocyclic ligands

9 July, 2014 - 06:17

Chem. Soc. Rev., 2014, Advance Article
DOI: 10.1039/C4CS00123K, Tutorial ReviewAmlan K. Pal, Garry S. Hanan
Mononuclear Ru(II) complexes of tridentate ligands now exhibit long excited-state lifetimes at room temperature.
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