Substituents brought out large ovality and high highest-occupied molecular orbital energy values helped to improve the activity of these analogues.
Further, the applied electric field reduced the frontier molecular orbital energy values from 1.879 to 0.377 eV and also increases the dipole moment of the molecule from 1.41 to 59.1 D.
Analysis of the density of states (DOS) demonstrated that the increased strength of the donor and acceptor dyes shifts the lowest unoccupied molecular orbitals (LUMO) values and decreases the band gap.
The relationship between the reactivity of 1, 2 and 3 complexes and their coordination number has been established by analyzing the values of the vibrational frequencies, frontier molecular orbitals and the values of electron affinities.
This format is much easier to parse than the log files generated as the program runs, and provides all of the detail needed to calculate scalar values of the molecular orbital or electron density at any point in space.
After the convergence of DFT calculations, the neutral form (q = 0) of the indigoid molecules was inspected to determine the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital levels and to compare these values with the ionization (E I ) and affinity (E A ) energies.
The two copolymers showed a good thermal stability and solubility in common organic solvents, and relatively deep highest occupied molecular orbital (HOMO) energy levels with the values of −5.56 eV for 5,6-difluoro-benzodiathiazole-based copolymer and −5.48 eV for isoindigo-based copolymer.
The low value of frontier molecular orbital in MBDC makes it more reactive and less stable.
Descriptors included heats of formation, frontier molecular orbital energies, atomic charges, dipole moments, logP values, and molecular surface areas.
For each level of calculation it was possible to establish an algebraic model to explain how the calculated CC bond length values depend on the molecular orbital wave functions.
