Bond lengths and bond strengths in weak and strong chemisorption: N2, CO,and CO/H on nickel surfaces

New chemical-state-specific scanned-energy mode photoelectron diffraction experiments and density functional theory calculations, applied to CO, CO/H, and N2 adsorption on Ni(100), show that chemisorption bond length changes associated with large changes in bond strength are small, but those associated with changes in bond order are much larger, and are similar to those found in molecular systems. Specifically, halving the bond strength of atop CO to Ni increases the Ni-C distance by 0.06 A, but halving the bond order (atop to bridge site) at fixed bond strength causes an increase of 0.16 A.     

Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes

Reaction of a tetraphenyl-1,2-diphosphinyl dianion with [FeCl2(THF)1.5] or [Ru(COD)(acac)2] yields dianionic complexes which further react with Ph3SnCl to afford the corresponding bis(1,4-diphosphabutadiene) complexes.     

Review on contact simulation of beveloid and cycloid gears and application of a modern approach to treat deformations

Gear drives are key components for all kinds of machines as well as of industrial equipment. Therein, beveloid gears and cycloid gears are increasingly used in industry. Gaining a more comprehensive understanding of those types of gears is essential. However, the measurement of the dynamic response of these gears is not an option due to the high cost of the required experiments. Along with the development of computer technology, several numerical tools and methods to study gears with standard and non-standard flank profiles have been introduced. Various works related to standard gears or beveloid and cycloid gears have been published. In this study, a contemporary review about the modelling and contact simulation of beveloid and cycloid gear drives will be given. Some studies will also be introduced to present an efficient approach to simulate contact forces and contact characteristics of gear wheels with standard and non-standard tooth profiles considering deformations too.     

Upper bound for the Lempert function of smooth domains

An upper estimate for the Lempert function of any C ^1+ε -smooth bounded domain in \mathbbCⁿ{\mathbb{C}^n} is found in terms of the boundary distance.     

Microwave-assisted conversion of carbohydrates. State of the art and outlook

The valorisation of carbohydrates arising from the hydrolysis of renewable feedstocks (i.e., lignocellulosic biomass) is nowadays an area of utmost interest. In this context, the implementation of fast, expeditious and cost-effective methodologies for the modification of these naturally occurring compounds is becoming a prerequisite. With this aim, the application of microwaves has gained progressive attention in laboratories for making a range of high-added value sugars derivative scaffolds. The advantages of microwaves are numerous, and include enhancement of reaction rates and yields, combined with improved regio-, chemo- and anomeric selectivities.     

Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97 K

In this work, the experimental vapor pressures of four amines 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine using a static apparatus are reported. The temperature range is comprised between 273.18 and 364.97 K and the pressure range between 0.782 Pa and 333 kPa. The molar enthalpies of vaporization at 298.15 K were calculated from Clausius–Clapeyron equation fitted on the experimental results.     

Solid‐State Gas Sensors Developed from Functional Difluoroboradiazaindacene Dyes

This article describes the synthesis and characterization of several new difluoroboradiazaindacene (BODIPY?) dyes functionalized at the central 8‐position by a phenyliodo, phenylheptynoate or phenylheptynoic fragment and at the 3‐ or 3/5‐position(s) by 4‐dimethylaminophenylstyryl residue(s). Single‐crystal structural determinations confirm the planarity of the dyes, while the absorption and fluorescence spectroscopic properties are highly sensitive to the state of protonation (or alkylation) of the terminal anilino donor group(s). Reversible color tuning from green to blue for absorption and from colorless (i.e., near‐IR region) to red for fluorescence is obtained on successive addition of acid and base. The difunctionalized derivative is especially interesting in this respect and shows two well‐resolved pK_a values of 5.10 and 3.04 in acetonitrile. Addition of the first proton causes only small spectral changes and deactivates the molecule towards addition of the second proton. It is this latter step that accommodates the large change in absorption and emission properties, due to the reversible extinction of the intramolecular charge‐transfer character inherent to this type of dye. The main focus of the work is the covalent anchoring of the dyes to inert, porous polyacrylate beads so as to form a solid‐state sensor suitable for analysis of gases or flowing liquids. The final material is highly stable—its performance is undiminished after more than one year—and fully reversible over many cycles. The sensitivity is such that reactions can be followed by the naked eye and the detection limit is about 600 ppb for HCl and about 80 ppb for ammonia. Trace amounts of diphosgene can be detected, as can alkylating agents. The sensing action is indiscriminate and also operates when the beads are dispersed in aqueous media.