The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

In the quantum theory ·of the electrnnic st:riucture of molecules, · the diffe., rence between the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) the so-called »HOMO-LUMO separation« plays an important role1 • We shall denote this quantity by S. Relatively little has been done tin elucidating the relationship between mole...

We investigated electron attachment to three dihalobenzene molecules, bromochlorobenzene (BCB), bromoiodobenzene (BIB) and chloroiodobenzene (CIB), by molecular beam photoelectron spectroscopy. The most prominent product of electron attachment in the anion mass spectra was the atomic fragment of the less electronegative halogen of the two, i.e., Br(-) for BCB and I(-) for BIB and CIB. Photoelec...

We report a theoretical study of single molecule conduction switching of photochromic dithienylethene molecules. The light-induced intramolecular transformation drives a swapping of the highest occupied molecular orbital and lowest unoccupied molecular orbital between two distinct conjugated paths. The shuffling of single and double bonds produces a significant conductance change when the molec...

During the last twenty years the Polyhedral Skeletal Electron Pair Theory and the isolobal analogy have provided a theoretical basis for the rapid experimental developments, which have occurred in metal cluster chemistry. These theoretical principles have been underpinned by m.o. calculations on specific molecules and more generally by the Tensor Surface Harmonic Theory. This paper will review ...