J. Appl. Cryst.の発刊に際して

: 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

Recent Developments in the Preparation and Chemistry of Metallacycles and Metallacages via Coordination

https://www.pnas.org/content/pnas/90/5/1635.full.pdf

Supramolecular chemistry.

In this contribution, we provide a comprehensive overview of C-H activation methods promoted by NHC-transition metal complexes, covering the literature since 2002 (the year of the first report on metal-NHC-catalyzed C-H activation) through June 2019, focusing on both NHC ligands and C-H activation methods. This review covers C-H activation reactions catalyzed by group 8 to 11 NHC-metal complexes. Through discussing the role of NHC ligands in promoting challenging C-H activation methods, the reader is provided with an overview of this important area and its crucial role in forging carbon-carbon and carbon-heteroatom bonds by directly engaging ubiquitous C-H bonds.

N-Heterocyclic Carbene Complexes in C–H Activation Reactions

One-pot synthesis of 3-naphtho[2,1-b]furanyl-2-oxindoles from 3-(arylethynyl)-3-hydroxyindolin-2-ones and 2-naphthols

BODIPY-based Ir(III) rectangles containing bis-benzimidazole ligands with highly selective toxicity obtained through self-assembly

Synthesis of dispirocyclohexadiene bisoxindole from Morita-Baylis-Hillman carbonate of isatin

A Ruthenium–Iron Bimetallic Supramolecular Cage with D4 Symmetry from a Tetrapyridyl Iron(I) Metalloligand

We report a novel example of supramolecular cages containing a Lewis acidic trigonal boron center. Self-assembly of the tris(pyridyl)borane donor 1 with diruthenium (2) or platinum (3), as an electron acceptor, furnished boron-containing trigonal prismatic supramolecular cages 5 and 6, which were characterized by 1H NMR and electrospray ionization time-of-flight mass spectroscopy and X-ray crystallography. The molecular structure of cage 5 was confirmed as a trigonal prismatic cage with an inner dimension of about 400 A3. The fluoride binding properties of borane ligand 1 and Pt cage 6 were studied. UV/vis absorption titration studies demonstrated that the boron center of cage 6 undergoes strong binding interaction with the fluoride ion, with an estimated binding constant of 1.3 × 1010 M–2 in acetone based on the 1:2 binding isotherm. The binding was also confirmed by 1H NMR titration. Photoluminescence titration studies showed that cage 6 emitted borane-centered fluorescence (τ = 2.21 ns), which was grad...

/pdf/supramolecular-pt-ii-and-ru-ii-trigonal-prismatic-cages-1au6bq1w3b.pdf

Ji Yeon Ryu

Papers

One-pot synthesis of 3-naphtho[2,1-b]furanyl-2-oxindoles from 3-(arylethynyl)-3-hydroxyindolin-2-ones and 2-naphthols

BODIPY-based Ir(III) rectangles containing bis-benzimidazole ligands with highly selective toxicity obtained through self-assembly

Synthesis of dispirocyclohexadiene bisoxindole from Morita-Baylis-Hillman carbonate of isatin

A Ruthenium–Iron Bimetallic Supramolecular Cage with D4 Symmetry from a Tetrapyridyl Iron(I) Metalloligand

Supramolecular Pt(II) and Ru(II) Trigonal Prismatic Cages Constructed with a Tris(pyridyl)borane Donor.