Abstract
PHYSICOCHEMICAL STUDIES OF BIOLOGICALLY POTENT MOLECULES IN AQUEOUS IONIC LIQUID SOLUTIONS WITH THE MANIFESTATION OF SOLVATION CONSEQUENCES AT DIFFERENT TEMPERATURES OPTIMIZED BY COMPUTATIONAL INVESTIGATIONS
Baishali Saha, Sanjoy Barman, Sukdev Majumder, Niloy Roy, Biswajit Ghosh, Rinku Chakrabarty, Subhankar Choudhury, Narendra Nath Ghosh, Koushik Baul
and Mahendra Nath Roy*
ABSTRACT
By investigation of different evaluated physico-chemical parameters; density study, viscosity study, refractive index values, conductance study (at four different temperatures) and measurement of surface tension (at 298.15K), the molecular interactions of two different amino acids l-Alanine & L-Isoleucine in an aqueous ionic liquid Benzyltriethylammonium chloride have been studied & explained which is supported by UV-Vis &NMR studies. The strong solute-solvent interaction taking place in the solution have been identified depending on the apparent molar volume ( V ? ) obtained from Masson equation, viscosity B-coefficient obtained from Jones-Doles equation, molar refraction(RM), limiting molar refraction (RM 0) from the Lorentz-Lorenz equation at 298.15K,303.15K,308.15K,313.15K and at 0.001m,0.003m,0.005m concentrations of solutions. Hepler's technique & positive value of (dB/dT) data suggest the structure breaking (chaotropic) nature. Specific conductivity measurement helps to explain the ionic nature of the system. The strong interactions present in the system are also suggested by the different thermodynamic data 0 1 ? ? ? , 0 2 ? ? ? , 0 2 H ? ? and T 0 2 S ? ? . UV-Visible absorption study helps to understand the structural change & the nature of interactions of the solute amino acids with the solvent BTEAC obtained from association constant data. The change in chemical shift value in NMR gives us valuable insight about hydrophobic interactions and obtained a good agreement. The interaction of (LIsoleucine + BTEAC) is stronger than (L-Alanine + BTEAC) according to the investigation & theoretical result. .Moreover, employing Density functional theory, adsorption energies, electrostatic potential maps (ESP), reduced density gradient plots and different thermodynamic parameters are analyzed to validate experimental observations.
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