Assessment of Charge Transfer Energies of Noncovalently Bounded Ar-TCNE Complexes Using Range-Separated Density Functionals and Double-hybrid Density Functionals.

Charge Transfer (CT) molecular complexes have recently received much attention in a broad variety of fields. The time-dependent density functional theory (TDDFT), which is essential for studying CT complexes, is a well-established tool to study the excited states of relatively large molecular systems. However, when dealing with donor-acceptor molecules with CT characteristics, TDDFT calculations based on standard functionals can severely underestimate the excitation energies.

Inorganic Bergman Cyclization: An Appeal From Theory.

The scope of Bergman cyclization is expanded computationally by exploring the cyclization in inorganic B, N substituted derivative. This substitution has introduced polarity into the transition state, which resulted in dramatic lowering of the activation barrier. Natural charge distribution throughout the reaction profile has ascertained this hypothesis.

Insights into the Interaction between Polyphenols and β-Lactoglobulin through Molecular Docking, MD Simulation, and QM/MM Approaches.

In this work, we have explored the interaction of three different polyphenols with the food protein β-lactoglobulin. Antioxidant activities of polyphenols are influenced by complexation with the protein. However, studies have shown that polyphenols after complexation with the protein can be more beneficial due to enhanced antioxidant activities.

Boron-boron quadruple bond in LiB and LiB clusters.

Homopolar quadruple bonding in first row p-block elements is expected due to the presence of four valence orbitals accessible for bonding. Although quadruple bonding in C has been proposed, no such proposal exists for B. Here we report the unprecedented B-B quadruple bonding in LiB and LiB clusters based on high level theoretical calculations.

Is a transition metal-silicon quadruple bond viable?

Quadruple bonding in heavier main group elements is not known albeit having four valence orbitals accessible for bonding. Here we report the unprecedented quadruple bonding between a silicon atom and a transition metal fragment in the 1A1 electronic ground state of C3v symmetric SiRu(CO)3 based on high level theoretical calculations. Various bonding analyses reveal the nature of the Si[quadruple bond, length as m-dash]Ru quadruple bonding interaction, which involves one usual Si-Ru σ bond, two usual Si-Ru π bonds and one additional Si → Ru dative σ bond.

Unsupported Donor-Acceptor Complexes of Noble Gases with Group 13 Elements.

Unsupported donor-acceptor complexes of noble gases (Ng) with group 13 elements have been theoretically studied using density functional theory. Calculations reveal that heavier noble gases form thermodynamically stable compounds. The present study reveals that no rigid framework is necessary to stabilize the donor-acceptor complexes.

Planar Pentacoordinate Nitrogen in a Pseudo-Double-Aromatic NBeH Cluster.

High-level quantum-chemical calculations have been used to predict a cationic ternary NBeH cluster containing a planar pentacoordinate nitrogen atom. The proposed cluster has pseudo dual aromaticity and is kinetically and thermodynamically very stable.

Transition metal carbon quadruple bond: viability through single electron transmutation.

Quadruple bonding to main group elements is extremely rare although they have four valence orbitals accessible for bonding. Here we report the unprecedented quadruple bonding between a carbon atom and a transition metal fragment Fe(CO) based on high level theoretical calculations. Various bonding analyses reveal the unprecedented nature of the C[quadruple bond, length as m-dash]Fe quadruple bonding interaction.

Double aromaticity in a BBeH cluster with a planar hexacoordinate boron structure.

Aromaticity is one of the central concepts in chemistry and stabilizes many clusters that have interesting structural motifs. Herein, a cationic BBe6H6 cluster featuring a planar hexacoordinate boron structure stabilized by 2π/6σ double aromaticity was predicted theoretically. The cluster was predicted to be dynamically stable well above room temperature.

Ultra-Weak Metal-Metal Bonding: Is There a Beryllium-Beryllium Triple Bond?

Metal-metal triple bonds featuring s-block element have not been reported until now. Only Be-Be double bonds between have been predicted theoretically based on the intuitive electron donation from four s type electron-donating ligands. Herein, we theoretically predicted a novel species featuring a Be-Be triple bond in the Li Be molecule.