HOMO and LUMO information

In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for highest occupied molecular orbital and lowest unoccupied molecular...

referred to as the HOMO and LUMO, respectively. The difference of the energies of the HOMO and LUMO is called the HOMO-LUMO gap. This notion is often the...

orbital theory is an application of molecular orbital theory describing HOMO–LUMO interactions. In 1952, Kenichi Fukui published a paper in the Journal...

photosensitizers' large de-localized π-systems, which lowers the energy of HOMO and LUMO orbitals to promote photoexcitation. While many photosensitizers are...

conductors, and are therefore considered organic semiconductors. The highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of organic...

differences between the HOMO and LUMO energy levels is minimized and the compound can more easily transfer between the triplet and singlet states. Besides...

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...

carbon results in poor overlap of the atomic orbitals and the energy gap between the HOMO and LUMO is thus reduced for C=S molecular orbitals relative to...

the HOMO and LUMO. Fukui functions are related in part to the frontier molecular orbital theory (also known as the Fukui theory of reactivity and selection...

the interaction of the HOMO of the diene and the LUMO of the dienophile, and the interaction of the LUMO of the diene and the HOMO of the dienophile—sums...

media related to Lone pair. Coordination complex HOMO and LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) Inert-pair...

can be identified with a new HOMO and LUMO (the orbitals defining the properties and reactivity of the resulting complex) and a certain ordering of the 5...

boron's p orbital in the HOMO and the substantial Lewis acidic character at boron in the LUMO. Chemically, borole is reactive and unstable in ambient conditions...

decomposition analysis, and Kohn-Sham molecular orbital analysis the three groups had a distinction in HOMO lobes and HOMO-LUMO gaps. To elaborate on the...

electrocyclic reaction involves the HOMO, the LUMO, and correlations diagrams. An electron is promoted into the LUMO changing the frontier molecular orbital...

LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest occupied Molecular Orbital) because the mechanisms of reduction (electron gaining) and oxidation...

Many kinds of nitrosyl complexes are known, which vary both in structure and coligand. Most complexes containing the NO ligand can be viewed as derivatives...

consists of the π bonding 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...

continuous efforts to calculate the electronic structures (including HOMO and LUMO) as well as its molecular geometry on the chromium hexacarbonyl compound...

HOMO to LUMO and HOMO to LUMO+1 transitions. Upon addition of halogen, however, it was found that the HOMO-LUMO energy gap decreased, with the LUMO possessing...

perpendicular to the N-Co-N plane, and the LUMO is symmetric with respect to this axis. The electronic structure of the HOMO and LUMO can have the appropriate symmetry...

molecules. For example, the HOMO–LUMO absorption wavelengths for conjugated butadiene, hexatriene and octatetraene are 217 nm, 252 nm and 304 nm respectively...

theory can be used to model drug molecules and find their properties, like their HOMO and LUMO energies and molecular orbitals. Computational chemists...