Highlights with ‘bonding analysis’

8-coordinated fluoride inside a zeolite

The intriguing bonding interactions of fluoride inside a silicate double 4-ring (D4R) – a common zeolite unit- have been scrutinized with ADF in a recent paper by Goesten, Hoffmann, Bickelhaupt, and Hensen. As now theoretically shown, all halides prefer...

Promoters in Fischer-Tropsch catalysis

The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...

Periodic energy decomposition analysis

A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...

Efficiency of Ru dyes in DSSCs

The performance of seven ruthenium dyes in DSSC devices was predicted employing a molecular model were the dye is linked to two Ti(OH)3 units. The theoretical efficiency of the dyes is determined by three factors: 1) the amount of...

Analyzing substituent effects

Substitutent effects on aromatic systems are often taught in first year organic chemistry classes from a qualitative standpoint employing resonance structures. A recent paper gives much deeper, quantitative insights in the inner workings of these substituent effects. Appropriately, it made...

Surface activation of MAO

In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...

Charge transfer: model-independent quantification

Charge transfer processes are ubiquitous in all areas of chemistry, and as such have been studied routinely by computational chemists. However, these calculations depend on the ill-defined concept of atomic charges. Charges based on Mulliken...

Strong AT hydrogen bonds: sp2 enhances electrostatics & covalency, no resonance-assistence

The recent cover story of Chemistry Open pursues the origin of the strong hydrogen bonds in Watson-Crick base pairs. While the commonly held theory of resonance-assisted hydrogen bonding underlying this hydrogen bond strengthening has been...

DNA/RNA transverse current sequencing: Intrinsic structural noise from neighboring bases

Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...

Highly accelerated strain-promoted azide-alkyne cycloadditions

In a joint experimental-theoretical effort reported in Nature Communications, highly accelerated azide-cycoalkyne have been achieved and analyzed with DFT. The ‘click’ type reaction has also been demonstrated in a one-pot three-component protein labeling reaction and...