Squaraine Dyes Case Study

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The electrochemical properties of the squaraine dyes (SQ1 & SQ2) were investigated. The effects of the chemical structures of two SQ1&SQ2 dyes were selected in relation to the variable property of -COOH substituent for SQ1 compare to SQ2 which without substituent and determine their potential energy levels in ground and excited states HOMO and LUMO. The HOMO energy levels of the SQ1 & SQ2 dyes are -5.19 eV and -5.16 eV. The LUMO energy levels are calculated to be -3.08 eV and -3.1eV respectively. The ground state geometry has been computed by applying density functional theory (DFT). The excitation energy was calculated by using time-dependent (DFT-TD) at DFT/B3LYP/6-31G** level of theory. The -COOH substituent affect the potential values, but the effect is small. The Ip range …show more content…
All theoretically computational calculations of SQ1 and SQ2 for energy potential and the electron distribution of HOMO /LUMO states have been done through optimized geometries of final dye with the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) at B3LYP/6-311G** level of calculations using Gaussian 03 program package [32, 33]. Thus, this principle is pretty beneficial for the utility of electron chemistry, due to the fact HOMO /LUMO potentials involve the capabilities of proton transfer or unshared pair/empty orbital

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