Ab initio study of solvent-dependent one-, two- and three-photon absorption properties of PRODAN-based chemo-sensors

Journal of Chemical Sciences

Md Mehboob Alam1¹  Mausumi Chattopadhyaya¹ 

[1] Department of Chemistry, University of Calcutta, Kolkata 700 009,West Bengal, India$$

关键词: Response theory;    TDDFT;    solvent effect;    computational chemistry;    non-linear optical property.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

In this work, we study the solvent-dependent one-, two- and three-photon absorption (1PA, 2PA and 3PA) properties of 2-propionyl-6-dimethylamino naphthalene (PRODAN) and three newly synthesized20 cyclopenta[b]naphthalene derivatives, in gas phase and three different solvents, namely cyclohexane, dichloromethane and ethanol. A comparison between the calculated and the available experimental data shows that the results obtained with B3LYP/cc-pVDZ level of theory matches well with the experimental absorption data for all of these compounds. The 2P and 3P transition probabilities, for all of these systems, are found to be maximum in solvents of intermediate polarity (here, dichloromethane), which is in accordance with the experimental observation for various other systems. All the 1P, 2P and 3P transition probabilities are found to be the maximum for PRODAN as compared to other three molecules in both the gas as well as the different solvent phases (except for 3PA in gas and cyclohexane solvents). We have explained these results by meticulously inspecting the components of different transition moment vectors and the tensor elements involved.

【 授权许可】

Unknown