Abstract
A detailed interpretation of experimental spectral data on 1H and 13C NMR chemical shifts of compounds determined from the DFT calculation is reported. The DFT calculated values are in good agreement with the experimental results. The NBO analysis is used to investigate the stability of 1-alkyl-AICA. The HOMO and LUMO analysis is performed to study the charge transfer property within the molecule as well as various molecular properties viz. EHOMO, ELUMO, energy gap, ionization potential, electron affinity, electronegativity, chemical potential, electrophilicity, global hardness as well global softness, and so on. The formation of a 1D nano-structure of 1-alkyl-AICA compounds is detected by SEM studies. The UV and fluorescence study is performed to observe the variation of their photophysical properties on going from the monomer to the nanostructure. TDDFT is applied to analyze experimentally measured absorption and emission spectra. A fluorescence life-time measurement is performed for the series of 1-alkyl-AICA.
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