MP2 study on the variation of stacking interactions in aniline and some para substituted aniline systems
الموضوعات : Journal of Physical & Theoretical Chemistry
Shruti Sharma
1
(Department of Applied Sciences, Gauhati University, Guwahati-781003, India)
Bipul Bezbaruah
2
(Department of Applied Sciences, Gauhati University, Guwahati-781003, India)
الکلمات المفتاحية: 8-8 Stacking interactions, aniline, MP2 methods,
ملخص المقالة :
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.
