Results 91 to 100 of about 40,685 (294)

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

In-Depth Theoretical Investigations of Borazine’s Aromaticity: Tailoring Electron Delocalization through Substituent Effects

Molecules
The current study investigates the influence of several R substituents (e.g., Me, SiH3, F, Cl, Br, OH, NH2, etc.) on the aromaticity of borazine, also known as the “inorganic benzene”.
Alex-Cristian Tomut, Ionut-Tudor Moraru, Gabriela Nemes   +2 more
doaj   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

Molecules, 2020
Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index dAB to serve as excited-state aromaticity criteria.
Robert Ponec, David L. Cooper, Peter B. Karadakov   +2 more
doaj   +1 more source

Advancing Electronic Application of Coordination Solids: Enhancing Electron Transport and Device Integration via Surface‐Mounted MOFs (SURMOFs)

Advanced Functional Materials, EarlyView.
The layer‐by‐layer (LbL) assembly of coordination solids, enabled by the surface‐mounted metal‐organic framework (SURMOF) platform, is on the cusp of generating the organic counterpart of the epitaxy of inorganics. The programmable and sequential SURMOF protocol, optimized by machine learning (ML), is suited for accessing high‐quality thin films of ...
Zhengtao Xu, Christof Wöll, Stefan Bräse   +2 more
wiley   +1 more source

Structure, Stability, Edge States and Aromaticity of Graphene Ribbons

, 2008
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.
A. Marco Saitta, Ari P. Seitsonen, E. Clar, E. Clar, Francesco Mauri, M. W. Chase, Jr., Michele Lazzeri, Tobias Wassmann   +7 more
core   +3 more sources

MnI‐Functionalized Covalent Organic Framework as Efficient Electrocatalyst for CO2 Reduction in a Catholyte‐Free Zero‐Gap Electrolyzer

Advanced Functional Materials, EarlyView.
This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies, Marcos Eduardo G. Carmo, Gonçalves J. Marrenjo, Stephan Reuther, Patrick Ganswindt, Antonio Otavio T. Patrocinio, Thomas Bein, Osmando F. Lopes, Jenny Schneider   +8 more
wiley   +1 more source

Tunable aromaticity? An unrecognized new aromatic molecule?

, 2023
Some time ago in 2010, I showed a chemical problem I used to set during university entrance interviews. It was all about pattern recognition and how one can develop a hypothesis based on this.
openaire   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states [PDF]

Kragujevac Journal of Science
Magnetically induced current densities in the lowest lying singlet and triplet states of a series of phenylene molecules were examined at the B3LYP/lanl2DZ level of theory. Previous findings have shown that in the ground singlet state, phenylenes exhibit
Đorđević Slađana, Rakonjac Jovana, Radenković Slavko   +2 more
doaj   +1 more source