Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems
الموضوعات : Journal of Physical & Theoretical Chemistry
Shruti Sharma
1
(Department of Applied Sciences, Gauhati University, Guwahati-781014, Assam, India)
Bipul Bezbaruah
2
(Department of Applied Sciences, Gauhati University, Guwahati-781014, Assam, India)
الکلمات المفتاحية: 8-8 Stacking interactions, aniline, MP2,
ملخص المقالة :
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.
