NMR and natural bond orbital (NBO) calculation of (1S,8aR)-4,7-dimethyi-1-(propan-2-yl)- 1,2,3,5,6,8a-hexahydronaphthalene and 17-Bis(4-hydroxy-3-methoxyphenyl)-(1E6E)16-heptadiene-35-dione : Nano physical parameter investigation

In this article, theoretical methods have been used for calculation of physical parameters in (1S,8aR)-4,7-dimethyi-1-(propan-2-yl)- 1,2,3,5,6,8a-hexahydronaphthalene and 17-Bis(4-hydroxy-3-methoxyphenyl)-(1E6E)16-heptadiene-35-dione compounds. We calculated physical parameters like atomic charge, energy, chemical shift anisotropy, asymmetry parameter, chemical shift anisotropy , dipole moment, isotropic, anisotropic, NMR determinant and distance matrix determinant. In this work we used Gaussian 98 at NMR and natural bond orbital calculation by using density functional theory (DFT) and 6-31G* basis set and B3LYP methods has been applied to analyze the substituent effect on the electronic structural parameters and thermodynamic properties. In addition, thermochemical parameters including thermal energy, entropy, Gibbs free energy and entropy of (1S,8aR)-4,7-dimethyi-1-(propan-2-yl)- 1,2,3,5,6,8a-hexahydronaphthalene and 17-Bis(4-hydroxy-3-methoxyphenyl)-(1E6E)16-heptadiene-35-dione compounds have been computed

کلیدواژه ها:

atomic charge ، anisotropy ، entropy