CONDUCTANCE AND ELECTRONIC STRUCTURE OF CONJUGATED ORGANIC MOLECULES

Relation between Electronic Structure and Chemical Reactivity of Organic Molecules

This paper gives a brief history of the establishment of relations between electronic structure and chemical reactivity of molecules obtained by using quantum mechanical techniques. After a short introduction devoted to the qualitative period a more important part of the paper is concerned with the discussion of the methods which permit some estimations of the constant rates. Both static and dy...

Occupied and unoccupied electronic levels in organic p-conjugated molecules: comparison between experiment and theory

Occupied and unoccupied densities of states of p-conjugated molecules measured via ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy, respectively, are compared with corresponding densities of states Ž . calculated using the semi-empirical Hartree–Fock intermediate neglect of differential overlap INDO method. Excellent Ž . agreement is obtained for both occupied and ...

Quantum interference in acyclic systems: conductance of cross-conjugated molecules.

We calculate that significant quantum interference effects can be observed in elastic electron transport through acyclic molecules. Interference features are evident in the transmission characteristics calculated for cross-conjugated molecules; significantly, these effects dominate the experimentally observable conduction range. The unusual transport characteristics of these molecules are highl...

Density-dependent reorientation and rehybridization of chemisorbed conjugated molecules for controlling interface electronic structure.

The adsorption of the molecular acceptor hexaazatriphenylene-hexacarbonitrile on Ag(111) was investigated as function of layer density. We find that the orientation of the first molecular layer changes from a face-on to an edge-on conformation depending on layer density, facilitated through specific interactions of the peripheral molecular cyano groups with the metal. This is accompanied by a r...

Electronic Structure of -Conjugated Materials and Their Effect on Organic Photovoltaics