: 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

Transition metal-mediated formation of C-N bonds is an essential synthetic methodology. The discovery of the Chan-Lam amination provided a C-N bond forming process that was mild, convenient, and inexpensive, offering an alternative to complementary methods using other transition metals (TMs). Over the past 20 years, this reaction has seen considerable development in its scope of application, uptake into industry, and understanding of its mechanism. This review provides an account of the development of the Chan-Lam amination, highlighting progress and notable examples of application since 2011. Focus is given to evolution in mechanistic understanding and selected applications of the methodology within medicinal and process chemistry.

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Mechanistic Development and Recent Applications of the Chan-Lam Amination.

Alkaloids and Isoprenoids Modification by Copper(I)-Catalyzed Huisgen 1,3-Dipolar Cycloaddition (Click Chemistry): Toward New Functions and Molecular Architectures.

A Review on the Latest Progress of Chan‐Lam Coupling Reaction

a b s t r a c t For improving the low-temperature response and selectivity of WO3-based sensors, Ag nanoparticles (AgNPs) have been used to modify the WO3 nanoplates. Ag@plate-WO3 nanocomposites with vari- ous amounts of AgNPs were synthesized by growing AgNPs on WO3 nanoplates. XRD, SEM, TEM and XPS spectrum were used to characterize the Ag@plate-WO3 samples. The gas-sensing properties were evaluated at r.t. −250 ◦ C using NO gases with various concentrations (0.5-50 ppm). AgNPs enhance the low-temperature response and selectivity of the Ag@plate-WO3 sensors for NO detection, and the amounts of AgNPs influence the NO-sensing performance of the Ag@plate-WO3 sensors. The sample with 0.5% AgNPs shows the best performance. Its optimum operating temperature is around 170 ◦ C, but it

/pdf/low-temperature-and-highly-selective-no-sensing-performance-4haxotm5zd.pdf

Low-temperature and highly selective NO-sensing performance of WO3 nanoplates decorated with silver nanoparticles

Oxygen exchange on nanocrystalline tin dioxide modified by palladium

Cu-catalyzed Pd-free Sonogashira coupling has been proposed as a straightforward and convenient route to valuable steroidal enynes. A biligand catalyst system based on Ph3P and TMEDA has been designed. The protocol was utilized for the efficient coupling of iodosteroids with diverse terminal alkynes and 1-trimethylsilylalkynes. A possible role of an auxiliary ligand as a phase-transfer catalyst for a sparingly soluble inorganic base (K2CO3) was revealed.

Alkynylation of steroids via Pd-free Sonogashira coupling

Copper(I)‐Catalyzed Regioselective Chan‐Lam N2‐Vinylation of 1,2,3‐Triazoles and Tetrazoles

A regioselective two-step approach to 5-carboxy-1,2,3-triazoles based on palladium-catalyzed carbonylation has been developed The protocol utilizes readily available 5-iodotriazoles as starting materials The obtained products were used in the syntheses of fused heterocycles as well as derivatization of the steroidal hormone cortexolone­

Yury N. Kotovshchikov

Papers

Oxygen exchange on nanocrystalline tin dioxide modified by palladium

Alkynylation of steroids via Pd-free Sonogashira coupling

Copper(I)‐Catalyzed Regioselective Chan‐Lam N2‐Vinylation of 1,2,3‐Triazoles and Tetrazoles

Regioselective Approach to 5-Carboxy-1,2,3-triazoles Based on Palladium-Catalyzed Carbonylation

Annulation-Induced Cascade Transformation of 5-Iodo-1,2,3-triazoles to 2-(1-Aminoalkyl)benzoxazoles.