The development of ligands capable of effectively stabilizing highly reactive main-group species has led to the experimental realization of a variety of systems with fascinating properties. In this work, we computationally investigate the electronic, structural, energetic, and bonding features of proximity-enforced group 13-15 homodimers stabilized by a rigid expanded pincer ligand based on the 1,8-naphthyridine (napy) core. We show that the redox-active naphthyridine diimine (NDI) ligand enables a wide variety of structural motifs and element-element interaction modes, the latter ranging from isolated, element-centered lone pairs (e.g., E = Si, Ge) to cases where through-space π bonds (E = Pb), element-element multiple bonds (E = P, As) and biradical ground states (E = N) are observed. Our results hint at the feasibility of NDI-E species as viable synthetic targets, highlighting the versatility and potential applications of napy-based ligands in main-group chemistry.

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.26994DOI Listing

Publication Analysis

Top Keywords

stabilized rigid
8
naphthyridine diimine
8
structure bonding
4
bonding proximity-enforced
4
proximity-enforced main-group
4
main-group dimers
4
dimers stabilized
4
rigid naphthyridine
4
diimine ligand
4
ligand development
4

Similar Publications

This study explores the optoelectronic and photovoltaic potential of acceptor-π-donor (A-π-D) architectures utilizing CSi quantum dots (CSiQDs) through a combination of density functional theory (DFT) and time-dependent DFT (TDDFT). We examined two key structural configurations: C-C and Si-C conformers. In these systems, CSiQDs serve as the acceptor, CHSF as the π-bridge, and 3 × (CHO) as the donor.

View Article and Find Full Text PDF

The rigid Fabry-Pérot (F-P) cavity has emerged as the preferred core sensing component for optical pressure, vibration, and acoustic sensing in harsh environments, owing to its high reliability and structural stability. However, due to the inadequate temperature resistance of the optical dielectric film, maintaining a high level of precision in the rigid F-P cavity at elevated temperatures proves to be challenging. Volume Bragg grating (VBG) is a three-dimensional optical element modified by a femtosecond laser within a transparent glass medium to create a periodic refractive index distribution.

View Article and Find Full Text PDF

Glycolipids are known to stabilize biomembrane multilayers through preferential sugar-sugar interactions that act as weak transient membrane cross-links. Here, we use small-angle and quasi-elastic neutron scattering on oligolamellar phospholipid vesicles containing defined glycolipid fractions in order to elucidate the influence of glycolipids on membrane mechanics and dynamics. Small-angle neutron scattering (SANS) reveals that the oligolamellar vesicles (OLVs) obtained by extrusion are polydisperse with regard to the number of lamellae, , which renders the interpretation of the quasi-elastic neutron spin echo (NSE) data nontrivial.

View Article and Find Full Text PDF

The exploration of pure organic ultra-long room temperature phosphorescence (RTP) materials has emerged as a research hotspot in recent years. Herein, a simple strategy for fabricating long-afterglow polymer aerogels with three-dimensional ordered structures and environmental monitoring capabilities is proposed. Based on the non-covalent interactions between pectin (PC) and melamine formaldehyde (MF), a composite aerogel (PCMF@phenanthrene) (PCMF@PA) doped with phosphorescent organic small molecules was constructed.

View Article and Find Full Text PDF

Enzymatic asymmetric synthesis of l-phenylglycine by amino acid dehydrogenases has potential for industrial applications; however, this is hindered by their low catalytic efficiency toward high-concentration substrates. We identified and characterized a novel leucine dehydrogenase (LeuDH) with a high catalytic efficiency for benzoylformic acid via directed metagenomic approaches. Further, we obtained a triple-point mutant LeuDH-EER (D332E/G333E/L334R) with improved stability and catalytic efficiency through the rational design of distal loop 13.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!