Search

(Super 1)H and (super 13)C NMR studies have proved interactions between a thicarbonyl group and a pyridinium nucleus, and between a carbonyl group and a pyridinium nucleus. The experimental results suggested the existence of attractive (C=S)...Py(super +) and (C=O)...(Py(super +) interactions in solution and in crystal.

The interaction energy calculation of the thiophene dimmer is presented by using very large basis sets near saturation. The estimation of MP2 and CCSD(T) level interaction energies at the basis set limit are described by using model chemistry.

Research is presented concerning the use of density functional theory calculations to investigate the intermolecular interaction energy of the water-crownophane complex. The binding energy of the water is discussed.

Interactions between the pi face of benzene and ammonia are reported as a model of NH/pi interaction.

High-level ab initio calculations were used to evaluate the CH/varPi interaction of model systems and benzene.

The study explains the origin of attraction, magnitude and directionality of interaction energies in various benzene complexes having different pyridinium cations. The attraction between the benzene-pyridine complexes is found to be a result of the dispersion [pi]-[pi] interaction in the pyridine complex.

The isolation and X-ray structural characterization of two 16 pi electron octaethyl- and octaisobutyl-tetraphenylporphyrins are reported. The X-ray analysis of octaisobutyl-tetraphenylporphyrins showed a very similar distorted nonplanar structure to that of octaethyl, but in this case, H2O was found in the center of the core instead of CH2Cl2.

Focuses on the model chemistry developed for the evaluation of intermolecular interaction between aromatic molecules. Effects of electron correlation inclusion on the attraction level; Consideration of dispersion interaction as the major source of benzene dimer attraction; Difference between electrostatic and dispersion interaction.

Provides detailed evaluations of the interaction of the benzen-ammonia complex by high level ab initio calculations. Determination of intermolecular interaction energy; Roles of electrostatic and dispersion interactions.