Electron-scattering cross sections have been determined for trimethylene oxide, cyclic (CH(2))(3)O molecule, both experimentally and theoretically. The absolute total cross section (TCS) has been measured over energies from 1 to 400 eV using a linear electron-transmission method. The obtained TCS generally decreases with rising energy, except for the 3-10 eV range, where some resonantlike structures are discernible. Integral elastic cross section (ECS) and ionization cross section (ICS) have been also calculated up to 3 keV in the additivity rule approximation and the binary-encounter-Bethe approach, respectively. Their sum, ECS+ICS, is in a good agreement with the measured TCS. Comparison of the TCS energy dependence for trimethylene oxide with that for its isomeric open-chain counterpart--acetone, (CH(3))(2)CO, has also been made. Moreover, examination of experimental TCSs for the cyclic (CH(2))(n)O, n=2-4, ether series reveals that the intermediate-energy molecular TCSs for members of that family can be nicely represented as a sum of the effective TCSs for particular constituents of the molecule, i.e., methylene groups and oxygen atom. Finally, based on these partial TCSs, the TCS for the c-(CH(2))(5)O--the next member of the series--has been determined and compared with the respective ECS+ICS values computed here for this compound.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3108459 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C-H Functionalization of 3-Iodooxetane for the Synthesis of 1,5-Dioxaspiro[2.3]hexanes.
Angew Chem Int Ed Engl
January 2025
University of Bari: Universita degli Studi di Bari Aldo Moro, Dept. of Pharmacy - Drug Sciences, via E. Orabona 4, 70125, Bari, ITALY.
Strained spiro-heterocycles (SSH) have gained significant attention within the medicinal chemistry community as promising (sp3)-rich bioisosteres for their aromatic and non-spirocyclic counterparts. We herein report access to an unprecedented spiro-heterocycle - 1,5-dioxaspiro[2.3]hexane.
View Article and Find Full Text PDFComputational Insights into "Lone Pair-Lone Pair Interaction-Controlled" Isomerization in the Asymmetric Total Syntheses of (+)-3-()-Laureatin and (+)-3-()-Isolaureatin.
J Org Chem
January 2025
Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS) and Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea.
Described herein is our computational study to rationalize the stereoselective epimerization of α,α'--disubstituted oxolane and oxetane ketones and to the corresponding α,α'- ketones and reported in our previous total syntheses of (+)-3-()-isolaureatin () and (+)-3-()-laureatin (). Density functional theory (DFT) calculations using appropriately truncated models revealed that the α,α'- ketones are more stable than the α,α'- ketones, in very good agreement with experimental results. The computational results showed that the isomer with a longer interatomic distance between the two ring oxygen atoms was lower in energy, which suggested the presence of repulsive interactions between those oxygen atoms.
View Article and Find Full Text PDFStress Relaxation Behavior of Azido Propellant Based on BAMO-THF at High Temperatures.
Materials (Basel)
December 2024
State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, Chengdu 610065, China.
The azido propellant, with high energy and low signature, has been a hotpot in the field of propellants. However, the risk of low heat resistance and mechanical performance restricts their range of applications in high-energy formulations. In this study, four azido propellants based on 3,3-bis (azidomethyl) oxetane-tetrahydrofuran copolyether (BAMO-THF) have been prepared, their basic physical properties including energetic properties, internal micro-structure and true density were studied; their tensile properties, dynamic mechanical performances, were investigated, the structure-properties relationship was proposed.
View Article and Find Full Text PDFAnalysis of Interfacial Adhesion Properties Between PBT Azide Propellant Matrix and Defective AP Fillers Using Molecular Dynamics Simulations.
Polymers (Basel)
December 2024
College of Architecture and Civil Engineering, Beijing University of Technology, Beijing 100124, China.
Filler defects and matrix crosslinking degree are the main factors affecting the interfacial adhesion properties of propellants. Improving adhesion can significantly enhance debonding resistance. In this study, all-atom molecular dynamics (MD) simulations are employed to investigate the interfacial adsorption behavior and mechanisms between ammonium perchlorate (AP) fillers and a poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT) matrix.
View Article and Find Full Text PDF[Progress in applications of ambient ionization mass spectrometry for lipids identification].
Se Pu
January 2025
Key Laboratory of Radiopharmaceuticals, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Lipids are indispensable components of living organisms and play pivotal roles in cell-membrane fluidity, energy provision, and neurotransmitter transmission and transport. Lipids can act as potential biomarkers of diseases given their abilities to indicate cell-growth status. For example, the lipid-metabolism processes of cancer cells are distinct from those of normal cells owing to their rapid proliferation and adaptation to ever-changing biological environments.
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!