Comparing the anion binding of 4-amido- with 4-amino-1,8-naphthalimides.

The synthesis and evaluation of a new anion receptor based on the 4-amido-1,8-naphthalimide scaffold is described. The findings indicate that the amide N-H is an enhanced H-bond donor but is otherwise restricted in its ability to participate in the binding of simple anions.

Design of Zeolite-Covalent Organic Frameworks for Methane Storage.

A new type of zeolite-based covalent organic frameworks (ZCOFs) was designed under different topologies and linkers. In this study, the silicon atoms in zeolite structures were replaced by carbon atoms in thiophene, furan, and pyrrole linkers. Through the adoption of this strategy, 300 ZCOFs structures were constructed and simulated.

A computational study of thiol-containing cysteine amino acid binding to Au and Au gold clusters.

Density functional theory (DFT) calculations are employed to examine the adsorption behaviors of cysteine on the gold surface using Au and Au species as model reactants. Computed results show that cysteine molecules prefer to bind with gold clusters via the S-atom of the thiol group in vacuum and thiolate group in water. The gas-phase adsorption energies are around 20.

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study.

In this work, we first investigate the localized electronic states in the band structures of three single-layer COFs based on typical building units of COFs chemistry. Our results confirm that the polar nature of strong bonds in these building units is a hindrance to a fully delocalized structure and disfavors the band-like mechanism of transport. We then show that a rational design of the building units can lead to dispersive band states in the electronic structure and results in conducting single-layer COFs.

Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting.

The dissociation dynamics of the O-H bond in Al-OH2 is investigated on an approximated ab initio potential energy surface (PES). By adopting a dynamic sampling method, we obtain a database of 92 834 configurations. The potential energy for each point is calculated using MP2/6-311G (3df, 2p) calculations; then, a 60-neuron feed-forward neural network is utilized to fit the data to construct an analytic PES.

Tailoring the Optical Absorption of Water-Stable Zr(IV)- and Hf(IV)-Based Metal-Organic Framework Photocatalysts.

New Zr(IV)- and Hf(IV)-based metal-organic framework photocatalysts, termed VNU-1 and VNU-2 (where VNU = Vietnam National University), were synthesized and their resulting structures fully characterized. By employing a highly π-conjugated linker, namely 1,4-bis(2-[4-carboxyphenyl]ethynyl)benzene, the optical absorption properties were effectively red-shifted into the visible light region. This strategy, coupled with the high water stability of the materials, led to enhanced MOF-driven photocatalytic degradation, under ultraviolet-visible light, of organic dye pollutants commonly found in wastewater.

Theoretical and experimental reevaluation of the basicity of lambda3-phosphinine.

We have investigated the basicity of phosphinine (C5H5P, phosphabenzene) in reevaluating its proton affinity (PA) and gas-phase basicity (GB) and the pK(a) value of its protonated form. As a necessary step, we have first determined its gas-phase proton affinity. Using both mass spectrometric and quantum chemical methods, we have obtained the values PA(C5H5P) = 195.