Highlights with ‘bonding analysis’

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...

Growth Mechanism of Small Endohedral Metallofullerenes

In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled....

Resonance-Assisted Halogen Bonds in N-Halo-Guanine Quartets

Due to cooperative effects, the total hydrogen-bond energy in guanine quartets is more stabilizing than four times the bond energy of a single guanine pair (see previous highlight). Based upon the similar bonding mechanism of...

Structural and electronic properties of uranium-encapsulated Au14

Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...

Reactive cluster model of metallic glasses

Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of...