Theoretical Study of the Reaction Mechanism of Phenol-Epoxy Ring-Opening Reaction Using a Latent Hardening Accelerator and a Reactivity Evaluation by Substituents.

The mechanism of the phenol-epoxide ring-opening reaction using tetraphenylphosphonium-tetraphenylborate (TPP-K) was investigated using the density functional theory (DFT) method. The reaction was initiated by breaking the P-B bond of TPP-K. The generated tetraphenylborate (TetraPB) reacted with phenol to form a phenoxide ion, which combined with tetraphenylphosphonium (TPP) to produce the active species, i.

Theoretical investigation of the molecular structures and excitation spectra of triphenylamine and its derivatives.

The molecular geometries, electronic structures, and excitation energies of NPh(3), NPh(2)Me, NPhMe(2), and NMe(3), were investigated using DFT and post-Hartree Fock methods. When the structural stabilities of these compounds were compared to results obtained by using MP4(SDQ) method, it was confirmed that the optimized geometries by using MP2 method were sufficiently reliable. The excited states with large oscillator strengths consisted of transition components from the HOMO.

Towards the development of synthetic routes using theoretical calculations: an application of in silico screening to 2,6-dimethylchroman-4-one.

This study describes an attempt to develop a synthetic route using theoretical calculations, i.e., in silico synthesis route development.

Hydrophobically modified biodegradable poly(ethylene glycol) copolymers that form temperature-responsive Nanogels.

Biodegradable copolymers consisting of a hydrophilic poly[l-aspartic acid-alt-poly(ethylene glycol)] (poly(l-Asp-alt-PEG)) backbone and hydrophobic capryl units as side chains were synthesized. The amphiphilic copolymer was found to form nanosized hydrogel particles (nanogels) of approximately 15 nm in size by self-assembly at 20 degrees C in aqueous media, and the nanogel solutions displayed phase-transition in response to temperature. The transition of the nanogel solution was reversible and tunable in the range from 19 to 55 degrees C by variation of the amounts of capryl units introduced and the solution concentration.

Isolation and characterization of microsatellite markers from the hosta species Hosta albomarginata (Liliaceae).

Hostas are very popular ornamental plants in gardens in the United States, Europe, and East Asia. We have developed nine microsatellite loci from an enrichment library of genomic DNA in Hosta albomarginata. We characterized these nine microsatellite loci for 20 individuals from a population of H.