Calixarene Drug deleivery invistegation of Calixarene compounds with conection by histidine L and D stereochemistry

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (ΔH Kcal/mol), Gibbs free energy (ΔG Kcal/mol) and entropy (ΔS cal/molK). Important relationship have been found between solvent effect and structure of Calixarens with histidine L and D stereochemistry. Also, nuclear shielding parameters of Calixarene, such as chemical shift isotropic value (σiso) and the anisotropy shielding (σaniso, Δσ), have been taken into account using GIAO method at the HF method with the 6-31+G* basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and in different solvents such as water, DMSO, methanol, ethanol and dichloromethane. The results were revealed that the NMR chemical shielding.