The dynamics of four-centered HCl elimination from chloroethane are studied using a mixed quantum-classical method based on a reaction path Hamiltonian. Both the structural details of the reaction and the partitioning of the exit-channel potential energy to the products are analyzed. The minimum energy path was calculated at the B3LYP/6-311++G(2d,2p) level of theory, which was followed by energy-partitioning dynamics computations. Selective vibrational excitation of the HCl product was observed, leading to a vibrational state distribution in good agreement with experiment. Differences between HCl elimination from C(2)H(5)Cl and HF elimination from C(2)H(5)F, particularly in the ethylene fragment, were observed and are discussed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp9072679 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Sustainable Production of Microcrystalline and Nanocrystalline Cellulose from Textile Waste Using HCl and NaOH/Urea Treatment.
Polymers (Basel)
December 2024
Department of Biomedical Engineering, Pamukkale University, Denizli 20160, Türkiye.
Bio-nanomaterials are gaining increasing attention due to their renewable and eco-friendly characteristics. Among these, nanocrystalline cellulose (NCC) stands out as one of the most advanced materials for applications in food, healthcare, composite production, and beyond. In this study, NCC was successfully extracted from cotton-based textile waste using a combination of chemical and mechanical methods.
View Article and Find Full Text PDFLow prevalence of copy number variation in pfmdr1 and pfpm2 in Plasmodium falciparum isolates from southern Angola.
Malar J
January 2025
Global Health and Tropical Medicine, GHTM, Associate Laboratory in Translation and Innovation Towards Global Health, LA-REAL, Instituto de Higiene e Medicina Tropical, IHMT, Universidade NOVA de Lisboa, UNL, Rua da Junqueira 100, 1349-008, Lisbon, Portugal.
Background: Malaria is the parasitic disease with the highest global morbidity and mortality. According to estimates from the World Health Organization (WHO), there were around 249 million cases in 2022, with 3.4% occurring in Angola.
View Article and Find Full Text PDFFacile synthesis of reduced graphene oxide/carbon/calcium alginate aerogel for the removal of pharmaceutical pollutants.
Int J Biol Macromol
January 2025
Department of Environment, Faculty of Environmental Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Pharmaceuticals are the new emerging challenge pollutants to removal from the aquatic environments. In this study, a series of reduced graphene oxide/carbon/calcium alginate (rGO/C/CA) aerogel was fabricated using an environmentally friendly freeze-drying method. The surface properties including surface textures, elemental contents, crystal structures, and functional groups of rGO/C/CA aerogel were investigated.
View Article and Find Full Text PDFDevelopment of a novel digestion method utilizing a new PTFE digestor for the rapid and reliable determination of technology-critical elements (TCEs) in granite samples by ICP-OES: A simple approach for the analysis of complex geological matrices.
Talanta
December 2024
National Centre for Compositional Characterization of Materials (NCCCM), Bhabha Atomic Research Centre, Department of Atomic Energy, Hyderabad, 500 062, India.
A new and high performance polytetrafluoroethylene (PTFE) digestor was designed and fabricated in-house for the total dissolution of granite samples for the determination of technology-critical elements (TCEs) by inductively coupled plasma optical emission spectrometry (ICP-OES). Initially, the granite sample (∼0.25 g) was placed in the PTFE digestor and added 8 mL(v/v) of 20%HF+40%HCl+10%HNO acid mixture.
View Article and Find Full Text PDFBorane-Mediated Highly Secondary Selective Deoxyfluorination of Alcohols.
Angew Chem Int Ed Engl
December 2024
EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, EH9 3FJ, UK.
Organofluorine compounds are vital across multiple sectors, hence highly selective methods to install fluorine are of considerable importance. The deoxyfluorination of alcohols is a key approach to prepare organofluorine compounds, however, a highly secondary (2°)-selective deoxyfluorination of alcohols has not been realized to date. Herein, we report that borane-mediated deoxyfluorination results in high 2°-selectivity in inter- and intra-molecular competition reactions versus primary (1°), tertiary (3°) and even benzylic (Bn) alcohols.
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!