NMR and Natural Bond Orbital (NBO) Calculation of α-Amyrin, β- Amyrin and Ancistroquinone: Nano Physical Parameters

It dovetails our recent work of electron transfer pathways on α-Amyrin, β-Amyrin and Ancistroquinone in different replacement of substituents with two kinds of electron donating and electron withdrawing groups including –NO2, - NH2 ,-F ,-OCH3 leaded to different structural stabilities. That is a fundamental step in constructing a knowledge base which will ultimately be of use in many cases. Nano parameters and chemical shift calculations, geometry optimization and energies have been performed with ab initio method at HF and DFT calculation at B3LYP level by 6-31G* basis set and a pseudo potential level for different substituents . Optimization electronic effects, such as stability energy, thermodynamic properties and magnetic tensors, atomic charge, band gap and total dipole moment of α-Amyrin, β-Amyrin and So it is recommended that more study in these molecules and these groups can be bound to evaluate these characters so it could be useful.

کلیدواژه ها:

α-Amyrin ، β-Amyrin ، Ancistroquinone ، optimization ، Nano parameters