Theoretical investigation of excited-state intermolecular proton transfer in 1H-pyrrolo[3,2-h]quinoline (PQ) with methanol and water clusters and intramolecular proton transfer in 2-(iminomethyl) phenol derivatives
1. To perform computational details and dynamics simulations on interested systems: PQ(CH3OH)n=1-3 and PQ(H2O)n=1-3 clusters for the ESInterPT/HT reactions and the derivatives of Schiff base 2-(iminomethyl)phenol for the ESIntraPT/HT reactions on the lowest excited state
2. To study cluster-size effects of methanol and water in clusters PQ(CH3OH)n=1-3 and PQ(H2O)n=1-3 clusters and also the strength of the hydrogen bond between PQ and the methanol and water molecules.
3. To study the substituent influences in an aromatic ring and also the substituent (R1and R2) influences in CR1=NR2 on derivatives of Schiff base 2-(iminomethyl)phenol
4. To investigate time evolutions and their reaction pathways of the ESPT/HT reactions both in PQ and 2-(iminomethyl)phenol derivatives
