Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,i]-anthracene and dicyclopenta-[b,l]-tetracene. Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ic902326y | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
studies of triazole derivatives as inhibitors for estrogen receptor (ER) mutant L536S and anaplastic lymphoma kinase: DFT/tD-DFT, molecular docking, and MD simulations.
J Biomol Struct Dyn
December 2024
Department of Chemistry, Dyal Singh College, University of Delhi, New Delhi, India.
From the most prevalent cancers, breast and lung cancers have a meager survival rate for both men and women. These two cancers are related to each other. Breast cancer can possibly spread to the lungs or the region between the lung and the chest wall.
View Article and Find Full Text PDFExploring the role of pomalidomide in androgen-dependent prostate cancer: a computational analysis.
Mol Divers
December 2024
Department of Medicinal Chemistry, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, 221005, India.
Prostate cancer (PC) is among the most prevalent cancers in males. It is the leading cause of death in men, in around 48 out of 185 countries. Increased androgen receptor (AR) activity is the key factor contributing to the development or progression of newly diagnosed cases of prostate cancer.
View Article and Find Full Text PDFRoles of the Polymer Backbone for Sulfurized Polyacrylonitrile Cathodes in Rechargeable Lithium Batteries.
J Am Chem Soc
December 2024
School of Materials Science and Engineering, Department of Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Sulfurized polyacrylonitrile (SPAN) has emerged as a highly promising cathode material for next-generation lithium-sulfur (Li-S) batteries primarily due to its non-polysulfide dissolution and excellent cycle stability. Nevertheless, the specific roles and impacts of the pyrolyzed polyacrylonitrile, which constitutes the polymer backbone of SPAN, remain inadequately understood. In this study, comprehensive investigations from multiple aspects, including electrochemistry, spectroscopy, electron microscopy, and theoretical calculations, were conducted on a series of SPAN materials with various sulfur contents.
View Article and Find Full Text PDFUnveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C-O cross-coupling reactions.
Phys Chem Chem Phys
December 2024
Department of Chemistry, CMS College Kottayam (Autonomous) Mahatma Gandhi University, Kottayam, Kerala, 686001, India.
A detailed theoretical study delving into the molecular mechanisms of the Ullmann-type -arylation reactions catalyzed by manganese and zinc metal ions has been investigated with the aid of the density functional theory (DFT) method. In contrast to the redox-active mechanisms proposed for classical Ullmann-type condensation reaction, a redox-neutral mechanism involving σ-bond metathesis emerged as the most appealing pathway for the investigated high-valent Mn(II) and Zn(II)-catalyzed -arylation reactions. The mechanism remains invariant with respect to the nature of the central metal, ligand, base, This unusuality in the mechanism has been dissected by considering three cases: ligand-free and ligand-assisted Mn(II)-catalyzed -arylation reaction and ligand-assisted Zn(II)-catalyzed -arylation reactions.
View Article and Find Full Text PDFGreen Synthesis of Zinc Oxide Nanoparticles for Tetracycline Adsorption: Experimental Insights and DFT Study.
Plants (Basel)
December 2024
Institut Polytechnique UniLaSalle, Université d'Artois, ULR 7519, 19 rue Pierre Waguet, BP 30313, 60026 Beauvais, France.
An eco-friendly approach was used to fabricate zinc oxide nanoparticles (ZnO NPs) using thyme, L., leaf extract. The produced ZnO nanoparticles were characterized by XRD and SEM analysis.
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!