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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
- 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