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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As for the influence of a LC functional on the energies of the frontier orbital energies, McCormick et al.
It is verified that the frontier orbital energies of these copolymers can be predicted based on the same energies of the homopolymers and the proportion of each comonomer intended to be used, as expressed by Eq.
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.
Table 1: Frontier orbital energies of designed divinyl monomers Compounds Orbital 6-31G(d) 6-31 + G(d.
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.
The frontier orbital energy are calculated using DFT method and the results are listed in Table-2.
Frontier orbital energy, energy gap and molecular total energy are shown in Table-2.
Theoretical calculations of the title compound werecarried out using B3LYP with the 6-31++G (d,p) basis set employing full geometry optimization and frontier orbital energies.
The full geometry optimization was carried out using 6-31G(d,p) basis set, and the frontier orbital energy.
The coefficients of frontier orbitals, molecular electrostatic potential (MEP) and reactivity indices were also calculated by adopting B3LYP/6-31G (d, p) method.
In spite of these differences, calculated geometric parameters represent a good agreement and they are the basis for calculating other parameters, such as frontier orbitals and energy, and molecular electrostatic potential.
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