frontier orbital


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Related to frontier orbital: Highest Occupied Molecular Orbital

frontier orbital

n
(Chemistry) chem the highest-energy occupied orbital or lowest-energy unoccupied orbital in a molecule. Such orbitals have a large influence on chemical properties
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References in periodicals archive ?
Frontier orbital plots, energies of frontier orbitals and considerable electronic transitions of 1 in different solvents.
Figure 5 shows the frontier orbital diagram of the three organic phosphorus inhibitor molecules after optimization.
Caption: Figure 2: HOMO-LUMO frontier orbital of the newly synthesized molecules and the starting molecule (red color represents negative phase while the blue color points to the positive one).
The inhibition efficiencies are obtained by different quantum chemical parameters as the energy of the frontier orbital, charge densities, Dipole moment and so forth.
As for the influence of a LC functional on the energies of the frontier orbital energies, McCormick et al.
Frontier orbital analysis shows that this band has the interligand and intraligand ligand-to-ligand charge transfer (LLCT) characteristics; that is, transitions occur from tpa, edot, and dts groups to edot, dts, and cyanoacrylic acid groups.
Baer, "Curvature and frontier orbital energies in density functional theory," Journal of Physical Chemistry Letters, vol.
Therefore, the geometries of divinyl monomers designed in this paper were optimized, and their C=C bond length and frontier orbital energies were used for the selection of designed divinyl monomers.
Many reactions are lowyield conversions with several side reactions and concepts such as `isolobal' groups or frontier orbital interactions are mainly guides for possible synthetic pathways but with no assurance of success.
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