Publicaties
Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]- and [B12(OBO)11]- KU Leuven
Superelectrophilic monoanions [B12 (BO)11 ]- and [B12 (OBO)11 ]- , generated from stable dianions [B12 (BO)12 ]2- and [B12 (OBO)12 ]2- , show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B-Ng bond in [B12 (BO)11 Ng]- and [B12 ...
Artificial sodium-selective ionic device based on crown-ether crystals with subnanometer pores KU Leuven
Biological sodium channels ferry sodium ions across the lipid membrane while rejecting potassium ions and other metal ions. Realizing such ion selectivity in an artificial solid-state ionic device will enable new separation technologies but remains highly challenging. In this work, we report an artificial sodium-selective ionic device, built on synthesized porous crown-ether crystals which consist of densely packed 0.26-nm-wide pores. The Na+ ...
Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters KU Leuven
To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn37Se20 clusters employing first-principles theoretical calculations. The Zn37Se20 cluster, constructed from the InP nanocrystal structure, possesses a Zn21Se20 core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms ...
Enhanced Two-Photon Absorption in Two Triphenylamine-Based All-Organic Compounds KU Leuven
Two-photon absorption (TPA) enables the excitation of molecules by comparatively lower energy photons with longer penetration depth and higher spatial precision control, which advances the uses of organic molecules in various applications. In this work, we report two simple all-organic molecules C42H33N (compound 3) and C138H168N4 (compound 14) with strong TPA and fluorescent emission activity. Density functional theory calculations show that ...
Molecular Specificity and Proton Transfer Mechanisms in Aerosol Prenucleation Clusters Relevant to New Particle Formation KU Leuven
Atmospheric aerosol particles influence the Earth's radiative energy balance and cloud properties, thus impacting the air quality, human health, and Earth's climate change. Because of the important scientific and overarching practical implications of aerosols, the past two decades have seen extensive research efforts, with emphasis on the chemical compositions and underlying mechanisms of aerosol formation. It has been recognized that new ...
Distonic radical anion species in cysteine oxidation processes KU Leuven
Oxidation of cysteine residues constitutes an important regulatory mechanism in the function of biological systems. Much of this behavior is controlled by the specific chemical properties of the thiol side-chain group, where reactions with reactive oxygen species take place. Herein, we investigated the entire cysteine oxidation cycle Cys-SH → Cys-SOnH (n = 1, 2, and 3) using cryogenic negative ion photoelectron spectroscopy and quantum-chemical ...
The structures of cationic gold clusters probed by far-infrared spectroscopy KU Leuven
Determining the precise structures of small gold clusters is an essential step towards understanding their chemical and physical properties. Due to the relativistic nature of gold, its clusters remain planar (2D) up to appreciable sizes. Ion mobility experiments have suggested that positively charged gold clusters adopt three-dimensional (3D) structures from n = 8 onward. Computations predict, depending on the level of theory, 2D or 3D ...
Rotational characterization of S•••F chalcogen bonds in the complex of 2,2,4,4-tetrafluoro-1,3-dithietane and difluoromethane KU Leuven
Sulfur chalcogen bonds (ChBs) play important roles in fields ranging from protein science to molecular self-assembly and organic conductor materials. Understanding of the intrinsic nature of sulfur ChBs is critical to reveal their functions. In this work, we report the first rotational spectroscopic investigation on the novel SF ChB in a 1 : 1 molecular complex of 2,2,4,4-tetrafluoro-1,3-dithietane (C2F4S2) and difluoromethane (DFM). The ...