Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, hybrid, molecular weight, heat of formation and zero-point 60 normal branched alkanes were examined using topology indices. All the properties calculated semi-empirical self-consistent orbital theory. The relationship calculation with seven models indices based on degree and/or distance obtained in terms ...

It has come to the authors attention that two absorption maxima in UV/Vis spectrum of 2 b toluene at 346 and 356 nm (Figure S2 Supporting Information discussed main text on page 27270) were incorrect. These values actually correspond carbazole derived from hydrolysis occurred when compound was taken out glovebox. The correct maximum is 335 nm. This attributed combination HOMO–LUMO HOMO–1-LUMO t...

The insertion of phenyl acetylenes at the reactive positions indeno[1,2- b ]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, single-molecule conductance has been investigated for first time.

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

A four-step route for the synthesis of 5-azatetracene (benzo[b]acridine) has been developed, employing a base-catalysed Friedlander condensation reaction between 3-amino-2-napthaldehyde and cyclohexanone as key step followed by dehydrogenation intermediate. The optical electrochemical properties were investigated UV-vis photoluminescence spectroscopy, cyclic voltammetry compared with those tetr...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

Important parameters of an organic semiconductor material are the electronic band gap (Eg) and position highest occupied lowest unoccupied bands versus vacuum. These called valence conduction for inorganic semiconductors. For semiconductors defining often molecular orbital (HOMO) (LUMO). One advantage semiconducting polymers is ability to tune HOMO LUMO levels by chemical design. The photovolta...