Development of a new force field for polynorbornene

Article Abstract:

A study was conducted to characterize the development of a novel force field for polynorbornene. The force field was designed using ab initio density functional theory and semiempirical electronic structure computations for stereochemical dimers. Results indicated that the force field supported an equilibrium structure that accurately replicated the crystal structure of a substituted meso dimer crystal.

Crystals, Dielectrics, Dielectric materials, Stereochemistry

---

Theoretical study of bimolecular reactions between carbenium ions and paraffins: the proposal of a common intermediate for hydride transfer, disproportionation, dehydrogenation, and alkylation

Article Abstract:

Research using a density functional method to investigate bimolecular reactions between paraffins and carbenium ions is presented. The study shows that a stable carbonium ion is always formed when a carbenium ion interacts with saturated alkane, and this provides a common intermediate for varying acid-catalyzed reactions of hydrocarbons.

Observations, Alkanes, Hydrocarbon research, Carbon compounds

---

Similar abstracts:

• Abstracts: Development of an all-atom force field for heterocycles. Properties of liquid pyrrole, furan, diazoles, and oxazoles
• Abstracts: Difference in lower critical solution temperature behavior between random copolymers and a homopolymer having solvatophilic and solvatophobic structures in an ionic liquid
• Abstracts: Experimental results for photosynthetic reaction centers. Temperature-dependent mechanistic transition for photoinduced electron transfer modulated by excited-state vibrational relaxation dynamics
• Abstracts: Some rheological properties of nonionic surfactant vesicles and the determination of surface hydration. Diffusion and sorption of methanol and water in nafion using time-resolved Fourier transform infrared-attenuated total reflectance spectroscopy
• Abstracts: Comparison of selectively polarizable force fields for ion-water-peptide interactions: ion translocation in a gramicidin-like channel

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.