Inorganic chemistry

01 19 October 2026

DOI 10.1021/acs.inorgchem.6c05141

Ligand Local Rigidity as a Quantitative Descriptor of Lanthanide Size Selectivity

Open DOI

Anton S. Pozdeev, Santa Jansone-Popova, De-En Jiang

Separation of the rare-earth elements relies on the small, monotonic contraction in the ionic radius across the trivalent lanthanide series. Ligand preorganization is a powerful strategy for amplifying this size difference, but within th...

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02 19 October 2026

DOI 10.1021/acs.inorgchem.6c04676

Quantifying Base-Dependent Lewis Acidity in Substituted Boranes through DFT and Machine Learning

Open DOI

Amir Mahdian, Kari Laasonen, Kaveh Farshadfar

The dependence of Lewis acidity on the interacting base is established. Here, density functional theory calculations and machine-learning analysis quantify substituent effects and base dependence within a combinatorial library of 816 tri...

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03 19 October 2026

DOI 10.1021/acs.inorgchem.6c03184

Rationalizing the Solvent-Driven “Venus Flytrap” Mechanism in Argentivorous Molecules

Open DOI

Desmond MacLeod-Carey, Javier Forcelledo-Olivos, Karel Mena-Ulecia et al.

This computational study examines the dynamic, thermodynamic, and electronic factors governing the selective “Venus flytrap” mechanism of argentivorous molecules and the different responses of Ag+ and Zn2+ in solution. Three independent ...

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04 19 October 2026

DOI 10.1021/acs.inorgchem.6c04219

An MOF-Based Composite with the Applications in Anticounterfeiting and Fluorescence Detection for 4-Nitrophenol in Water and Extracts of Rice, Soil, and Plant

Open DOI

Zi-Hao Xue, Bing Liu, Yu-Lin Zhu et al.

Toxic 4-nitrophenol (4-NP) poses risks to human health and the ecological environment, whose detection is of significance. A 3D metal–organic framework of [Zn(tr)(OAc)] (Zn-tr) (Htr = 1H-1,2,4-triazole; OAc– = acetate) and its Rh6G@Zn-tr...

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05 17 October 2026

DOI 10.1021/acs.inorgchem.6c04366

Regium Bonding to Carbones: Transition to Covalency and σ/π Lone Pair Selectivity

Open DOI

Hangyu Zhou, Qianxin Zhou, Qian Peng et al.

Carbones possess two carbon-centered lone pairs of approximately σ and π character, but the factors governing their selective engagement with a Lewis acid remain poorly understood. Here, AuCN is employed as a compact regium bond Lewis ac...

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06 17 October 2026

DOI 10.1021/acs.inorgchem.6c03921

DFT Elucidation of the Mechanism and Origins of Regio- and Stereoselectivity in Visible Light-Mediated Pd-Catalyzed 1,4-Aminoalkylation of 1,3-Dienes

Open DOI

Yanhong Liu, Tong Zheng, Yiding Dong et al.

We report a comprehensive DFT and TD-DFT investigation of the mechanism underlying the photosensitizer-free visible light-mediated palladium-catalyzed 1,4-aminoalkylation of 1,3-dienes with alkyl N-hydroxyphthalimide (NHP) redox-active e...

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07 17 October 2026

DOI 10.1021/acs.inorgchem.6c03488

Electroabsorption Spectroscopy of BOPHY Derivatives: Probing Charge-Transfer Character in the Excited State

Open DOI

Md Bulu Rahman, Victoria Villarreal, Dijo Prasannan et al.

BOPHYs are excellent fluorophores exhibiting high fluorescence quantum yield, strong visible light absorption, tunable emission colors, controllable electron-accepting properties, and high photostability. These properties make BOPHYs att...

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08 17 October 2026

DOI 10.1021/acs.inorgchem.6c03215

Hammett-Driven Secondary Ligand Effects Control Geometry and Electronic Structure of 5-Substituted Copper(II)–Cytosine Complexes

Open DOI

Harahng Lee, Abhinav Sai Chalasani, Hengrui Chen et al.

Metal-nucleobase interactions play central roles in biological chemistry and metal-based therapeutic design, yet the influence of nucleobase substitution on coordination geometry and thermodynamic stability remains underexplored. Herein,...

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09 17 October 2026

DOI 10.1021/acs.inorgchem.6c04322

Bulky Borylphosphido Complexes of Iron and Cobalt with N-Heterocyclic Carbene as an Ancillary Ligand

Open DOI

Wen Jiang, Tianqi Xia, Yujian Wang et al.

Terminal primary phosphido metal complexes are valuable synthetic reagents and intermediates for phosphination reactions and phosphinidene species. Their tendency to aggregate to form bridging phosphido complexes, however, poses a synthe...

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10 16 October 2026

DOI 10.1021/acs.inorgchem.6c03929

Xanthate-Based Customizable Fluorescent/Non-Fluorescent Macrocycles: Design, Synthesis, Photophysical Modulation, and Tailoring Silver Nanoparticle

Open DOI

Debashis Barik, Gadha Rajesh, Fathima Nida P S R et al.

Macrocycles, with tunable ring sizes and versatile functional groups, are garnering significant interest for their extensive applications in material and biomedical science. Herein, an effort was made to synthesize metal-free, xanthate-b...

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