The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...

In this paper, the frontier hybrid orbitals (FBO's) of a series of octahedral ML5 fragments are used to discuss the electronic structure and the chemical bond of these fragments and the molecules built of these ML5 fragments. The bond orbitals which are chosen as the linear combination of the frontier hybrid orbitals . of fragments are calculated and explain the electronic structure and propert...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

An analysis of reaction efficiency is presented for reactions of carbonaceous ions and molecules. Our results show that the combination of experimental rate-coefficient measurements and computations of the condensed Fukui functions of frontier molecular orbitals and pyramidal angles of pi orbitals is very useful for elucidating the reactive sites on fullerene carbon clusters in the gas phase.

Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital hardness matrix and its inverse matrix, the orbital softness matrix, may thus be directly calculated, and then the total chemical hardness, softness, and electronegativity of a molecular species. These quantities are calculated for the molecule HCN, using Dirac exchange...

A qualitative description of the electronic structure of single-wall carbon nanotubes from a chemical perspective is presented using real-space orbital representations and traditional concepts of aromaticity, orbital symmetry and frontier orbitals. This unusual view of carbon nanotubes allows us to merge the solid-state physics description of band structures with the molecular orbitals framewor...

Using NC-AFM with CO terminated tips, atomic resolution on molecules has been demonstrated and the contrast mechanism was assigned to the Pauli repulsion [2] (see Fig.1c) . On the other hand, by using STM and by decoupling the molecules from the metallic substrate by an ultrathin insulating film, the molecular frontier orbitals, i.e. the highest occupied and the lowest unoccupied molecular orbi...