The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavored stacked models of aniline and hydrated aniline molecules. The effect of basis set in thestacking energies of MP2 calculations is small. The values for HF and MP2 level of theories calculateless electron correlation energy whereas CCSD (T) methods may be used for the calculation of betterelectron correlation energy. The moderately accurate calculations, MP2 level of theories were foundfeasible for most of the simple aromatic systems such as benzene, pyridine, aniline etc. In our studies,it has been investigated to study the different 8-8 stacking interaction energies and the effect ofchange in conformations for aniline and hydrated aniline systems. پرونده مقاله

The use of appropriate level of theories for studying weak van der Waal interactions such as 8-8stacking interactions of aromatic molecules has been an important aspect, since the high levelmethods have limitations for application to large molecules. The differences in the stacking energiesof various aromatic molecular structures are found significant. It is also very important for identifyingthe most favored stacked models of aniline and some of the p-substituted aniline molecules. Theeffect of basis set in the stacking energies of MP2 calculations is small. The values for HF and MP2level of theories calculate less electron correlation energy whereas CCSD (T) methods may be usedfor the calculation of better electron correlation energy. The moderately accurate calculations, MP2level of theories were found feasible for most of the simple aromatic systems such as benzene,pyridine, aniline etc. In our studies, it has been investigated by using MP2 and DFT methods, to studythe 8-8 stacking interaction energies for the minimized stacked models of aniline and some psubstitutedaniline systems. پرونده مقاله