Structural Studies, NBO Analysis and Reactivity Descriptors of π-Extended Tetrathiafulvalene (exTTF) Connected to Thiophene Derivative
نویسندگان
چکیده
منابع مشابه
Rhodanine-3-acetic acid and π-extended tetrathiafulvalene (exTTF) based systems for Dye- Sensitized Solar Cells
We report here the synthesis, electrochemical and photophysical properties of a series of novel exTTF-based organic dyes (3 and 7a,b) as well as their application in dye-sensitized solar cells (DSSCs). In the three designed dyes, the electron-donor exTTF group is connected to the rhodanine-3-acetic acid electron-acceptor unit through vinyl or vinyl-thiophene spacers. The electrochemical studies...
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ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...
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The synthesis of a new series of tetrathiafulvalene (TTF) and pi-extended TTF (exTTF) disulfides and the electrochemical properties of self-assembled monolayers derived from these compounds are described. When the intermediate bromides 3 and 7 were reacted with thiourea, followed by basic hydrolysis, the expected thiol formation was not observed and only disulfides were obtained. A mechanism is...
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The electronic and structural properties of two tetrathiafulvalene derivatives bearing aromatic benzene rings are reported. Thin film transistors of these materials show p-type characteristics with comparable mobility values. It is found that the rigidification of the molecule is beneficial for reducing the reorganisation energy but also has an unfavorable impact on the electronic structure dim...
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In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...
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ژورنال
عنوان ژورنال: Archives of Current Research International
سال: 2018
ISSN: 2454-7077
DOI: 10.9734/acri/2018/41529