Calixarene Drug deleivery invistegation of Calixarene compounds with conection by histidine L and D stereochemistry
محورهای موضوعی : Journal of Chemical Reactivity and SynthesisHooriye Yahyaei 1 , Neda Hasanzadeh 2
1 - 1Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
2 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
کلید واژه: NBO, IR, Calixarene, thermo chemical parameters, NMR chemical shielding parameters, gas phase, solvent effect,
چکیده مقاله :
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 (∆H Kcal/mol), Gibbs free energy (∆G Kcal/mol) and entropy (∆S 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, ∆σ), 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 parameters are strongly affected by inducing different solvent media. According to these theoretical results,it can be drastically concluded that the dielectric permittivity of the solvent is a key factor that determines the chemical behavior of Calixarene with histidine L and D stereochemistry in solution. Also the natural bond orbital (NBO) analysis has been performed at the six levels in the gas phase and different solvent media which show some important atomic and structural features.
