We have developed a chemical way of thinking about electron transport in molecules in terms of frontier orbital theory [1-4]. The phase and amplitude of the HOMO and LUMO of πconjugated molecules determine the essential properties of their electron transport. By considering a close relationship between Green’s function and the molecular orbital, we derived an orbital rule that would help our ch...

As a novel and efficient surface analysis technique, graphene-enhanced Raman scattering (GERS) has attracted increasing research attention in recent years. In particular, chemically doped graphene exhibits improved GERS effects when compared with pristine graphene for certain dyes, and it can be used to efficiently detect trace amounts of molecules. However, the GERS mechanism remains an open q...

The protonation of carbazole derivatives results in the restriction intramolecular rotation, planarization molecule and relocalisation LUMO orbital increasing fluorescence quantum yield from 16% to 80%.

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...

in this paper, the structural properties of c20 and c12b8 fullerene interacting with glycine based onthree active sites of glycine and one c atom or one b atom in c12b8 were analyzed through thedensity functional theory. it was found out that the binding of glycine to c12b8 generated a complex.our results were extremely relevant in order to identify the potential applications of functionalizedc...

This current study focuses on the exploration of impacts OH/F isosteric replacement using computational chemistry methods. To this end, Density Functional Theory (DFT) calculations at B3LYP/6-311++G (d, p) level theory were carried out flutriafol, a broad-spectrum fungicide, and its trifluorinated analogue. The reflections frontier molecular orbital energies, reactivity behaviors, electrostatic...

A reactivity model for concerted cycloaddition reactions is presented which allows a systematization of substituent effects. The treatment is based on the frontier electron theory of Fukui. The consideration of the energy separations of HOMOs (Highest Occupied Molecular Orbitals) and LUMOs (Lowest Unoccupied Molecular Orbitals) leads to three reactivity types in these cycloadditions. For the Di...

Orbital energies in Kohn-Sham density functional theory (DFT) are investigated, paying attention to the role of the integer discontinuity in the exact exchange-correlation potential. A series of closed-shell molecules are considered, comprising some that vertically bind an excess electron and others that do not. High-level ab initio electron densities are used to calculate accurate orbital ener...