Abstracts

Chemicals, plastics and rubber industries

Search abstracts:

Attractive strain: the disadvantages of rigid multiple H-bond donors and acceptors. A theoretical analysis of the hydrogen-bonding interactions in complexes of tetraazaanthracenedione with pyridylureas

Article Abstract:

Density functional theory calculations are used for studying the hydrogen-bonding complexes of tetraazaanthracenedione, with N-(pyridin-2-yl)urea, or N-(6-aminopyridin-2-yl)urea. Attractive strain is conceived as an enthalpic cost for the entropic benefits of freezing the dihedral angles of the multiple H-bond donors and acceptors by designing rigid systems.

Nitrogenous Fertilizer Manufacturing, Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Nitrogenous fertilizers, Urea, Anthracine, Analysis, Hydrogen bonding, Hydrogen bonds, Density functionals, Density functional theory, Mechanical properties, Structure, Anthracene

---

Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction

Article Abstract:

A hybrid quantum mechanical/molecular mechanical (QM/MM) study of the reaction catalyzed by chalcone isomerase (CHI), for both chalcone and 6'-deoxychalcone is conducted. Results reveal that the active site conformation with larger catalytic power presents a positively charged lysine residue much closer to the substrate than the other.

Quantum theory, Quantum mechanics, Catalysis, Polyketides

---

Similar abstracts:

• Abstracts: Electron transfer rates in bridged molecular systems 2. A steady-state analysis of coherent tunneling and thermal transitions
• Abstracts: Relationship between the growth regime of polyelectrolyte multilayer and the polyanion/polycation complexation enthalpy
• Abstracts: Interfacial properties of nonionic surfactants and decane-surfactant microemulsions at the silica-water interface. An ellipsometry and surface Force Study
• Abstracts: A first-principle analysis of ethylene chemisorption on copper chloride clusters. Density functional study of ethylene hydrogenation on Pt(111) surface
• Abstracts: Observation of diffusion and tunneling recombination of dye-photoinjected electrons in ultrathin TiO2 layers by surface photovoltage transients

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