Frontier molecular orbitals
(FMOs) and reactivity indices revealed the reactivity of benzothiazine derivative.
These direct molecular orbitals
have little practical interest; for this reason we neglect them.
Therefore, a control mechanism for the energies of the highest occupied and lowest unoccupied molecular orbitals
For each of these phases, the distortion of molecular orbitals
occurs due to different symmetry sites of Ti and O atoms.
So, when we bring the STM tip very close to the molecule and apply a bias voltage to the tip-sample junction, single electrons can tunnel between template and tip by hopping via nearly unperturbed molecular orbitals
, similar to the working principle of a quantum dot gated by an external electrode.
Through the analyses of the calculated electronic structures and the bias- dependent transmission coefcients, we nd that the narrow density of states of N-doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals
and the subbands of N-doped GNRs are responsible for the observed NDR phenomenon.
He covers molecular symmetry and the symmetry groups, crystal field theory, symmetry and molecular orbitals
theory, the symmetry of molecular vibrations and selection rules, and basic optical spectroscopic techniques.
The main requirements of the materials are: (1) enough solubility for solution processability; (2) decreased LUMO level (increased electron affinity) and HOMO level (to achieve air stability) with a low band gap; (3) highly organized microstructure with favourable molecular orbitals
packing along the larger and planar pi-system direction.
Most organic dyes and pigments absorb light because they have vr-electrons in adjacent (conjugated) bonds that spread some of their molecular orbitals
over a larger part of their structure than just the space between two atoms.
In addition, 3D plots of highest occupied molecular orbitals
(HOMOs) and lowest unoccupied molecular orbitals
(LUMOs) are shown in Figure 2.
In this paper, using DFT, structural units of diamond, graphite, carbon nanotube (Armchair type) and fullerene (C60) were simulated, obtaining charge distribution, electron total density, molecular orbitals
, electrostatic potential, Nuclear Repulsion Energy (NRE) and Structure Total Energy (TE) values to describe the behavior of the compounds and to perform a comparison with elasticity modulus.
The electronic states can be described on a conceptual level by considering the molecular orbitals
which arise in the CdSe/ZnS material.