Stacking interactions of hydrogen-bridged rings – stronger than the stacking of benzene molecules

Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems

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 mostfavor...

Nucleobase-fluorobenzene interactions: hydrogen bonding wins over pi stacking.

Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

MP2 study on the variation of stacking interactions in aniline and some para substituted aniline systems

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 identifyingt...

Polar stacking of molecules in liquid chloroform.

Using neutron diffraction and the isotopic substitution technique we have investigated the local structure of liquid chloroform. A strong tendency for polar stacking of molecules with collinear alignment of dipole moments is found. We speculate that these polar stacks contribute to the performance of chloroform as a solvent.