: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Complete Field Guide to Asymmetric BINOL-Phosphate Derived Brønsted Acid and Metal Catalysis: History and Classification by Mode of Activation; Brønsted Acidity, Hydrogen Bonding, Ion Pairing, and Metal Phosphates

The present review is devoted to summarizing the recent advances (2015-2017) in the field of metal-catalysed group-directed C-H functionalisation In order to clearly showcase the molecular diversity that can now be accessed by means of directed C-H functionalisation, the whole is organized following the directing groups installed on a substrate Its aim is to be a comprehensive reference work, where a specific directing group can be easily found, together with the transformations which have been carried out with it Hence, the primary format of this review is schemes accompanied with a concise explanatory text, in which the directing groups are ordered in sections according to their chemical structure The schemes feature typical substrates used, the products obtained as well as the required reaction conditions Importantly, each example is commented on with respect to the most important positive features and drawbacks, on aspects such as selectivity, substrate scope, reaction conditions, directing group removal, and greenness The targeted readership are both experts in the field of C-H functionalisation chemistry (to provide a comprehensive overview of the progress made in the last years) and, even more so, all organic chemists who want to introduce the C-H functionalisation way of thinking for a design of straightforward, efficient and step-economic synthetic routes towards molecules of interest to them Accordingly, this review should be of particular interest also for scientists from industrial R&D sector Hence, the overall goal of this review is to promote the application of C-H functionalisation reactions outside the research groups dedicated to method development and establishing it as a valuable reaction archetype in contemporary R&D, comparable to the role cross-coupling reactions play to date

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A comprehensive overview of directing groups applied in metal-catalysed C-H functionalisation chemistry.

Catalytic C-C bond-forming multi-component cascade or domino reactions: pushing the boundaries of complexity in asymmetric organocatalysis.

Recent Advances of Catalytic Asymmetric 1,3-Dipolar Cycloadditions

An unprecedent aza-Michael/carbocyclization reaction combining cheap and readily available α,β-unsaturated aldehydes and N-tosyl propargylamines is discovered.

The Marriage of Organocatalysis with Metal Catalysis: Access to Multisubstituted Chiral 2,5-Dihydropyrroles by Cascade Iminium/Enamine–Metal Cooperative Catalysis

We report a concise, versatile and practical method for the ortho-chlorination, ortho-bromination and ortho-iodination of aryl compounds. The significant advantage of this transformation is the creation of the carbon-halogen bond by use of readily available and cheap halide salts as formal nucleophilic halogenating reagents under mild reaction conditions.

Liang Hong

Papers

The Marriage of Organocatalysis with Metal Catalysis: Access to Multisubstituted Chiral 2,5-Dihydropyrroles by Cascade Iminium/Enamine–Metal Cooperative Catalysis

Sodium Halides as Halogenating Reagents: Rhodium(III)-Catalyzed Versatile and Practical Halogenation of Aryl Compounds

Base-catalyzed diastereoselective [3 + 3] annulation of 3-isothiocyanatooxindoles and azomethine imines.

Chiral phosphoric acid catalyzed enantioselective 1,3-dipolar cycloaddition reaction of azlactones

Chiral Phosphoric Acid Catalyzed Asymmetric Oxidative Dearomatization of Naphthols with Quinones