Absorption, fluorescence studies and ab initio calculations on binary mixture of p-dimethylaminobenzaldehyde

Absorption as well as fluorescence emission studies of p-dimethylaminobenzaldehyde (DMABA) in solvents with different polarity have been reported by varying the concentration of the solute. Dual fluorescence corresponding to the non-polar (NP) and twisted intramolecular charge transfer (TICT) states has been observed. The optimized geometry of DMABA was evaluated using ab-initio theory at various levels. The optimized geometries of the hydrogen bonded complexes with the solvent molecules were also calculated with the theory Hartree Fock at the basis set 6-31+G (HF/6-31+G). The results have been used to understand the structure of the molecule and the spectral changes in terms of hydrogen bonding and solute–solvent interaction.