Interchain impacts on electronic structures of heterocyclic oligomers and polymers containing group 14, 15, and 16 heteroatoms: quantum chemical calculations in combination with molecular dynamics simulations

Article Abstract:

Molecular dynamics simulations and time-dependent density functional theory (TDDFT) calculations are used for studying the packing structures and packing effects on excitation energies of oligomers of polyfuran (PFu), polypyrrole (PPy), polycyclopentidene (PCp) and polysilole (PSi). The chain distortions in the packing systems have led to the significant increase of band gaps in comparison with those appraised from periodic boundary conditions (PBC) calculations on their planar isolated chains.

Usage, Polymers, Structure

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Quantum chemical simulations of the proton transfer in water wires attached to the molecular walls

Article Abstract:

Quantum chemical methods are applied to study the stages of the proton transfer in water wires attached to molecular walls containing the side chains of His and Asp residues. The results of calculations show that the only transition state structure found on the proton-transfer route refers to the stage of proton detachment from the N(sub epsilon) atom of the imidiazole ring to the neighboring water molecules.

Protons

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(Salen)Mn(III) compound as a nonpeptidyl mimic of catalase: DFT study of the metal oxidation by a peroxide molecule

Article Abstract:

Catalase mimics can be used as therapeutic agents in the treatment of various diseases including heart disease, stroke, aging, and cancer. Using the density functional theory method, a quantum chemical investigation of the catalase activity (salen)Mn(III) compound is done for the first time.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Manganese Compounds, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemical properties

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