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المصدر: Molecules
Volume 24
Issue 21
Molecules, Vol 24, Iss 21, p 3897 (2019)مصطلحات موضوعية: Models, Molecular, Thiosemicarbazones, Materials science, azomethine, Pharmaceutical Science, Triphenylamine, Article, Analytical Chemistry, lcsh:QD241-441, chemical hardness, chemistry.chemical_compound, lcsh:Organic chemistry, Hardness, Drug Discovery, Thiophene, Molecule, DSSC, Amines, Physical and Theoretical Chemistry, Coloring Agents, HOMO/LUMO, Basis set, Organic Chemistry, Acceptor, free energy of electron injection, chemistry, Chemistry (miscellaneous), Atomic electron transition, Sunlight, Thermodynamics, Molecular Medicine, Physical chemistry, Spectrophotometry, Ultraviolet, Density functional theory, Azo Compounds, Oxidation-Reduction
الوصف: Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the &pi
bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part)
different combinations of azomethine, thiophene, and benzene derivatives (&pi
bridge)
and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the &pi
bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were obtained and analyzed. Absorption wavelengths, oscillator strengths, and electron transitions were obtained via time-dependent density functional theory using the M06-2X density functional and the 6-31G(d) basis set. The free energy of electron injection (&Delta
Ginj) was calculated and analyzed. As an important part of this study, chemical reactivity parameters are discussed, such as chemical hardness, electrodonating power, electroaccepting power, and electrophilicity index. In conclusion, the inclusion of azomethine in the &pi
bridge improved the charge transfer and the electronic properties of triphenylamine-based dyes.وصف الملف: application/pdf
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