Experimental and Theoretical Studies on Molecular Structures, Nanostructural Features, and Photophysical Properties of 5-Amino-1-Alkylimidazole-4-Carboxamide Compounds

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-alkylAICA. The HOMO and LUMO analysis is performed to study the charge transfer property within the molecule as well as various molecular properties viz E_HOMO, E_LUMO, 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-alkylAICA 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-AlkylAICA.