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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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