Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

The borrowing hydrogen (BH) principle, also called hydrogen auto-transfer, is a powerful approach which combines transfer hydrogenation (avoiding the direct use of molecular hydrogen) with one or more intermediate reactions to synthesize more complex molecules without the need for tedious separation or isolation processes. The strategy which usually relies on three steps, (i) dehydrogenation, (ii) intermediate reaction, and (iii) hydrogenation, is an excellent and well-recognized process from the synthetic, economic, and environmental point of view. In this context, the objective of the present review is to give a global overview on the topic starting from those contributions published prior to the emergence of the BH concept to the most recent and current research under the term of BH catalysis. Two main subareas of the topic (homogeneous and heterogeneous catalysis) have been identified, from which three subheadings based on the source of the electrophile (alkanes, alcohols, and amines) have been consid...

/pdf/advances-in-one-pot-synthesis-through-borrowing-hydrogen-5955xy1911.pdf

Advances in One-Pot Synthesis through Borrowing Hydrogen Catalysis

Population Analysis and Electron Densities from Quantum Mechanics

Carbonate-doped anatase TiO2 photocatalysts were prepared by a conventional sol-gel method and subsequent xerogel carbonization process in hypoxic atmosphere. Acetic acid was used as the hydrolysis inhibitors of titanium butoxide (TBOT) and the carbon source was the organic species produced during the synthesis of TiO2 particles. Via a low-temperature (≤300 °C) carbonization process, the carboxylate ligands from the chelated acetic acid molecules can be retained and transformed into the bidentate carboxylate linkage between the amorphous carbonate dopants and TiO2 lattice. The strong electron-withdrawing bidentate carboxylate ligands can induce valence band (VB) tail states to narrow the bandgap of TiO2, as confirmed by attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS) analyses. Moreover, the carbonate dopants can serve as photosensitizer to absorb visible-light and help to promote the charge carriers’ separation through cooperation with bulk/surface defects of TiO2. The synergistic effects can significantly enhance the visible-light photocatalytic activities of TiO2 for phenol degradation (λ ≥ 420 nm). The band structure and possible photocatalytic mechanism of the carbonate-doped TiO2 were thus elucidated.

/pdf/enhanced-visible-light-photocatalytic-activity-of-carbonate-20tvazvj1v.pdf

Enhanced visible-light photocatalytic activity of carbonate-doped anatase TiO2 based on the electron-withdrawing bidentate carboxylate linkage

Inductive and Resonance Effects of Substituents on pi-Face Selection.

Oxidative Rearrangements of Pentacyclic Triterpenes. A Method for the Synthesis of Certain Naturally Occurring Triterpenes from α- and β-Amyrin1

The Reaction of Acetals with Malonic Acid and its Derivatives. A Contribution to the Knowledge of the Knoevenagel-Doebner Reaction

Stereochemistry of hydroboration of methylenecyclohexanes

Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-π lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.

https://www.pnas.org/content/pnas/79/12/3922.full.pdf

Ab initio calculations of dilithiopropenes.

Reaction of Grignard reagents with .alpha.-bromocrotonic and .alpha.-bromocinnamic acids

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