Solvent effects on the stability and electronic properties of Leucine amino acid adsorbed onto Pd doped carbon nanotube in water medium; A DFT study

The self-consistent reaction field (SCRF) theory has been quite successful in describing thesolvent effects on the molecules in solutions [1]. The solute-solvent interactions not onlyaffect the physical and chemical properties of molecules but also the energy of highestoccupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)which directly affect the DFT based stability and reactivity descriptors [2]. In this study thestability and the reactivity of the complex of Leucine aliphatic amino acid adsorbed on Pddoped single-walled carbon nanotube (Leu/Pd/SWCNT) via amine site (complex 1) andcarboxylic acid site (complex2) adsorbed complexes were investigated in water medium.