"Seminar on Physics and Chemistry of Molecular Systems /7./" - Výsledky hledání - Digitální repozitář

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	Molecular current switch Nešpůrek, Stanislav ; Sworakowski, J. Scheme of an optically controlled current switch is put forward, based on properties of a conducting polymer containing photochromic moieties chemically attached to the main chain. The idea is supported with results of calculations of local states for charge carriers formed in the vicinity of dipolar species in molecular materials, and with measurements of the drift mobilities in polysilane copolymers containing polar benzaldehyde 2,4-dinitrophenyl-hydrazone groups. Úplný záznam
	Quantum chemical calculations in the structure analysis of polymers Dybal, Jiří ; Brus, Jiří ; Schmidt, Pavel Quantum chemical calculations together with NMR and Raman spectroscopy have been used to elucidate the conformational structure and hydrogen-bonding interations in two synthetic polymer systems: water solutions of elastin-like polypentapeptides and chemically modified polysiloxane networks. Úplný záznam
	Quantum mechanical calculations of the properties of oligosilanes Toman, Petr Quantum mechanical study of polarons in oligo[methyl(phenyl)silanes] (OMPSi) was performed. The conformations of the defect-free OMPSi and OMPSi containing positive and negative polaron were optimized by measns of B3LYP method. For comparison and evaluation of the substituent effects, the conformation of the unsubstituted oligosilane was also calculated. The conformations were described by means of Si-Si bond lengths and Si-Si-Si bond angles. The negative polaron conformation shows a significant chain stretching. On the other hand, the positive polaron conformation is shrunk. The explanation is based on the changes of the electron densities. There is also a strong influence of the substituents on the conformation of the negative polaron. The middle Si-Si bond is much shorter for the substitute oligomer and the bond angles are smaller. On the other hand, the influence of the substituents on the conformation of the positive polaron is small. Úplný záznam

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