Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson, E.; Jónsson, H.; Weber, P. M. 2016, 7, 11013] and recent re-investigation in [Gałyńska, M.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. , 2021, 12, 1250-1255], the dimethylpiperazine cation (DMP) has generated considerable discussion and controversy in the scientific literature over the existence of stable, local energy minima in this molecular system. Specifically, prior assumptions that the Rydberg state and radical cation of DMP are similar have led to significant confusion and debate regarding the accuracy of various quantum chemistry methods and the existence of stable configurations of DMP itself. The purpose of this Viewpoint is to highlight recent studies that call into question the main findings in the previously mentioned works as well as present new CCSDT (Coupled-Cluster with Single, Double, and Triple excitations) calculations to finally bring closure to this controversy.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11571213 | PMC |
| http://dx.doi.org/10.1021/acs.jpclett.4c01984 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Cooperative Regulation of s Lone-Pair Expression Realizes Distinct Excitonic Emissions in Hybrid Germanium, Tin, and Lead Halides.
J Am Chem Soc
December 2024
Department of Chemistry, Southern University of Science and Technology (SUSTech), Shenzhen, Guangdong 518055, China.
Lone-pair expression is significantly influenced by geometric constraints in hybrid metal halides (HMHs). Two-dimensional (2D) HMHs possess reduced structural dimensionality, allowing for a wide range of off-center displacement of the metal center. However, the effect of lone-pair-induced off-center distortion on the geometric configuration of inorganic units, electronic properties, and exciton emissions in 2D HMHs remains unclear.
View Article and Find Full Text PDFComment on "Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy".
J Phys Chem Lett
November 2024
Department of Chemistry, Department of Physics & Astronomy, and Materials Science & Engineering Program, University of California-Riverside, Riverside, California 92521, United States.
Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson, E.
View Article and Find Full Text PDFTwo cobaltous PCPs: rapid catalytic degradation of POPs coupled with remarkable antibacterial and antifungal properties.
Dalton Trans
November 2024
Department of Chemistry, Pandu College, Guwahati-781012, Assam, India.
In this work, we report the synthesis of two cobalt-based porous coordination polymers (PCPs): [Co(BTC)(HO)] (1) and [Co(BTC)(DMP)] (2) [where BTC = 1,3,5-benzenetricarboxylate and DMP = 3,5-dimethylpyrazole]. These compounds were characterized using a range of physicochemical techniques, including UV-DRS, FT-IR, SCXRD, PXRD, TGA, and FE-SEM/EDX. The synthesized PCPs effectively catalyzed the degradation of various persistent organic pollutants (POPs) rapidly, which includes both cationic and anionic dyes such as Malachite Green (MG), Methylene Blue (MB), Indigo Carmine (IC), Methyl Orange (MO), Orange G (OG), and Eriochrome Black T (EBT).
View Article and Find Full Text PDFIonic Organic Network-based C3-symmetric@Triazine core as a selective Hg sensor.
Des Monomers Polym
June 2024
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia.
The C3-symmetry ionic polymer PPyTri has been designed with multi-walled carbon nanotubes (MWCNTs) or graphene nanoplatelets (GNPs) and studied as an ultrasensitive electrochemical sensor for trace Hg(II) detection. The synthesis approach incorporated attaching three pyridinium cationic components with chloride anions to the triazine core. The precursors, BPy, were synthesized using a condensation process involving 4-pyridine carboxaldehyde and focused nicotinic hydrazide.
View Article and Find Full Text PDFComposition Dictates Octahedral Tilt and Photostability in Halide Perovskites.
Adv Mater
July 2024
Department of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge, CB3 0AS, UK.
Halide perovskites are excellent candidate materials for use in solar cell, LED, and detector devices, in part because their composition can be tuned to achieve ideal optoelectronic properties. Empirical efficiency optimization has led the field toward compositions rich in FA (formamidinium) on the A-site and I on the X-site, with additional small amounts of MA (methylammonium) or Cs A-site cations and Br X-site anions. However, it is not clear how and why the specific compositions of alloyed, that is, mixed component, halide perovskites relate to photo-stability of the materials.
View Article and Find Full Text PDFWant 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!