Electrical properties of some 1,2,4-triazole derivatives

The calculation of one-electron transfer energy Δ E t, by PM3 and DFT procedure methods permitted the construction of a quantum model of electrical conductivity in ylidic molecular systems. The experiments of conductivity have been performed using a general assembly composed by an impedance analyzer...

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Bibliographic Details
Published in:Progress in organic coatings 2005-06, Vol.53 (2), p.106-111
Main Authors: Legrand, Christian, Ropa, Patrick, Vulturescu, Bogdan, Hogea, Ana Maria, Surpateanu, Georgiana G., Cazier, Francine, Woisel, Patrice, Surpateanu, Gheorghe
Format: Article
Language:English
Subjects:
1,2,4-Triazole
Activation energy
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Conductivity of specific materials
DFT
Electrical properties
Electronic transport in condensed matter
Exact sciences and technology
Physics
PM3
Polymers
organic compounds (including organic semiconductors)
Ylide
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Summary:The calculation of one-electron transfer energy Δ E t, by PM3 and DFT procedure methods permitted the construction of a quantum model of electrical conductivity in ylidic molecular systems. The experiments of conductivity have been performed using a general assembly composed by an impedance analyzer, a temperature sensor and a heating system. Five materials as pastilles (in solid state) have been tested: A, B +, C ±, M 1 and M 2 . As a result of the theoretical quantum model and the experimental measurements, we found and prove that the mixture ylide-salt ( M 2 ) is the more conducting material. Generally, a good correlation between theoretical data and experimental measurements has been found for all tested materials.
ISSN:0300-9440
1873-331X
DOI:10.1016/j.porgcoat.2004.11.011