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searching for HOMO and LUMO 24 found (40 total)

Inverse electron-demand Diels–Alder reaction (2,643 words) [view diff] exact match in snippet view article find links to article

significantly lowered HOMO and LUMO, as compared to standard DA dienes. Below is a table showing a few commonly used DAINV dienes, their HOMO and LUMO energies, and

Koopmans' theorem (2,894 words) [view diff] exact match in snippet view article find links to article

exact first vertical ionization energy and electron affinity to the HOMO and LUMO energies, although both the derivation and the precise statement differ

Organouranium chemistry (464 words) [view diff] exact match in snippet view article find links to article

interact with the Cp ligands. Uranocene differs from ferrocene because its HOMO and LUMO are centered on the metal and not on the rings and all reactions thus

Color of chemicals (751 words) [view diff] exact match in snippet view article find links to article

there is extensive conjugation, causing the energy gap between the HOMO and LUMO to decrease, bringing the absorption band from the UV to the visible

Metal-centered cycloaddition reactions (1,045 words) [view diff] exact match in snippet view article find links to article

Orbital (LUMO) of the reactants. A cycloaddition will only proceed if the HOMO and LUMO have an allowed symmetry and are similar in energy. Metals play a crucial

Thermally activated delayed fluorescence (2,435 words) [view diff] exact match in snippet view article find links to article

pairs of carbazole groups are antiplanar, the differences between the HOMO and LUMO energy levels is minimized and the compound can more easily transfer

Diels–Alder reaction (7,087 words) [view diff] exact match in snippet view article find links to article

stabilizing orbital interaction. Regardless of which situation pertains, the HOMO and LUMO of the components are in phase and a bonding interaction results as

Fukui function (648 words) [view diff] exact match in snippet view article find links to article

investigated the frontier orbitals described by the function, specifically the HOMO and LUMO. Fukui functions are related in part to the frontier molecular orbital

Principal interacting orbital (1,195 words) [view diff] exact match in snippet view article find links to article

orbitals produced by a typical structural optimization are as follows: the HOMO and LUMO of the dienophile "ethylene" are two-centered, while the HOMO and the

Tellurophenes (5,041 words) [view diff] exact match in snippet view article find links to article

found that the HOMO and LUMO orbitals were in qualitative agreement with the orbital pictures reported by Okuma, showing that the HOMO and LUMO show extensive

Bürgi–Dunitz angle (1,573 words) [view diff] exact match in snippet view article find links to article

believed to approach the angle that would produce optimal overlap between HOMO and LUMO (based on the principle of the lowering of resulting new molecular orbital

Kenichi Fukui (1,673 words) [view diff] exact match in snippet view article find links to article

of one molecule and the unoccupied orbitals of the other (especially HOMO and LUMO) interact with each other causing attraction. From these observations

Metal nitrosyl complex (1,998 words) [view diff] exact match in snippet view article find links to article

(Top) the HOMO and LUMO of CO. (Middle) Sigma bond. (Bottom) Back-bond.

Phosphaethynolate (2,577 words) [view diff] exact match in snippet view article find links to article

Figure 3: The HOMO and LUMO of the PCO anion; surfaces calculated with the B3LYP functional and aug-cc-pVTZ basis set using Molden and GAMESS. From left

Aluminium(I) compounds (1,776 words) [view diff] exact match in snippet view article

HOMO and LUMO Orbitals for AlCl.

Ligand (3,307 words) [view diff] exact match in snippet view article find links to article

of molecular orbitals, where the metal can be identified with a new HOMO and LUMO (the orbitals defining the properties and reactivity of the resulting

Phosphasilene (3,350 words) [view diff] exact match in snippet view article find links to article

and π anti-bonding orbitals: π(Si=P) and π*(Si=P) correspond to the HOMO and LUMO, respectively. HOMO-1 was calculated to be the lone pair on phosphorus

Borepin (2,457 words) [view diff] exact match in snippet view article find links to article

of boron in the aromatic system decreases the energy gap between the HOMO and LUMO, resulting in changing absorptions and greater intensity of fluorescence

Organic solar cell (13,557 words) [view diff] exact match in snippet view article find links to article

LUMO serves as the conduction band. The energy separation between the HOMO and LUMO energy levels is considered the band gap of organic electronic materials

Methylidynetricobaltnonacarbonyl (2,041 words) [view diff] exact match in snippet view article find links to article

substituents, demonstrating that substituents have the same effect on the HOMO and LUMO of ferrocene and the cobalt cluster. Subsequent oxidation of the reduced

Cyclopentadienylcobalt dinitrosyl (3,688 words) [view diff] exact match in snippet view article find links to article

nitrosyl orbitals. A contour plot of the wavefunction of the CpCo(NO)2 HOMO and LUMO in the bent conformation shows that the HOMO is antisymmetric with respect

Flippin–Lodge angle (3,935 words) [view diff] exact match in snippet view article find links to article

{\displaystyle \alpha _{FL}} required to provide optimal overlap between HOMO and LUMO reflect the complex interplay of energetic contributions described with

1,3-Dipolar cycloaddition (6,426 words) [view diff] exact match in snippet view article find links to article

regioselectivity is governed by the atoms that bear the largest orbital HOMO and LUMO coefficients. For example, consider the cycloaddition of diazomethane

Borole (4,514 words) [view diff] exact match in snippet view article find links to article

HOMO and LUMO of 8. Left: LUMO Right: HOMO. Structures optimised at the B3LYP level and 6- 31G(d) basis set.