Lowest occupied molecular orbitals

Examine and describe both the highest-occupied and lowest-occupied molecular orbitals (HOMO and LUMO, respectively) oiground state acetone. On which atom(s) is the HOMO primarily concentrated Is it in the o system or in the 7t system Repeat your analysis for the LUMO. 

The largest basis set was of triple-i plus polarization plus/functions (TZP + f) quality, which consisted of a TZP basis set flexibly contracted to Geil4sllp3dlfll0sSp3d f) This basis set was augmented with a set of d- and /-like polarization functions [a Ge) = 0.25 and ay(Ge) = 0.45 a (H) = 0.75]. Only the valence electrons were correlated the 14 lowest occupied molecular orbitals for GeH5 and GeH (Ge U, 2s, 2p, 3s, 3p, 3d) were frozen, and the six highest virtual molecular orbitals (Ge Is , 2s, 2p, 3s ) were deleted in the Cl and CC procedures. 

The stereochemical outcome of the reaction was rationalized by invoking axial approach of the alkene lowest occupied molecular orbital (LUMO) to the least hindered lower face of the highest occupied molecular orbital (HOMO) of the dipole, in which the morpholinone ring was held in a quasi-chair conformation with the C(5) phenyl substiment in an equatorial environment (Fig. 3.13). 

The observed femtosecond dynamics of this dissociative CT reaction is related to the nature of bonding. Upon excitation to the CT state, an electron in the highest occupied molecular orbital (HOMO) of benzene (ir) is promoted to the lowest occupied molecular orbital (LUMO) of I2 (a ). Vertical electron attachment of ground state I2 is expected to produce molecular iodine anions in some high vibrational levels below the dissociation limit. In other words, after the electron transfer, the I—I bond is weakened but not yet broken. While vibrating, the entire I2 and benzene complex begins an excursion motion within die coulombic field and the system proceeds... 

Figure 3. Overlap of the lowest occupied molecular orbital (LUMO) of the oxidant—the n orbital of NO —with the highest occupied molecular orbital (HOMO) of the reductant—the orbital of...

It was demonstrated that RAMs always reach a limit with increasing power k, and this limit is numerically equal to the partial charge of the Lowest Occupied Molecular Orbital (LOMO), which is the most stable orbital ... 

Figure 4.4 Molecular orbital diagram showing the HOMO (highest occupied molecular orbital) and LUMO (lowest occupied molecular orbital) of an excited sensitiser S. S can act as an oxidising agent if a suitable donor D is available, and as a reducing agent if a suitable acceptor A is available.

CMR (10) and ultraviolet (UV). The interaction in a CT complex is considered to involve an electron transfer from the highest occupied molecular orbital (HOMO) of an electron donating comonomer to the lowest occupied molecular orbital (LUMO) of an electron accepting comonomer (11). This electron transfer results in a new absorption in UV, a characteristic of the CT complex. 

The OLED display is based upon certain organic compounds which emit photons in a manner already described for LED s. When a forward-biased current is applied, light is emitted according to the energy gap between the LUMO (lowest unoccupied molecular orbital) and the ground state, LOMO (lowest occupied molecular orbital). We have already discussed this mechanism in Chapter 5 (see 5.5.27.). As shown in the following, only certain types of organic compounds are useful in this application ... 

KG kinetics in the gas phase LOMO lowest occupied molecular orbital ... 

Similarly, for eleetronie affinity, one will act on the in se quantum system to add an eleetron at the frontier level and, under the frozen spin-orbitals physical-chemieal assumption, one gets the energetic turn from the genuine HF expression to the in silico orbital energy on which the action was imdertaken towards the first lowest occupied molecular orbital (LUMO), see Figure 4.3 ... 

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