In chemistry, frontier molecular orbital theory is an application of molecular orbital theory describing HOMO–LUMO interactions. In 1952, Kenichi Fukui...

In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It...

LUMO are sometimes collectively called the frontier orbitals, such as in the frontier molecular orbital theory. The energy difference between the HOMO and...

chemistry, the bonding orbital is used in molecular orbital (MO) theory to describe the attractive interactions between the atomic orbitals of two or more atoms...

According to the frontier molecular orbital theory, the sigma bond in the ring will open in such a way that the resulting p-orbitals will have the same...

key assumptions of frontier molecular orbital theory (i.e., theory of HOMO–LUMO interactions) and hard soft acid base (HSAB) theory. Conceptually, it highlights...

evaluated using the frontier molecular orbitals, which can be obtained computationally. In general, the atom that carries the largest orbital coefficient in...

Reptation theory — Polymer field theory — Møller–Plesset perturbation theory — density functional theory — Frontier molecular orbital theory — Polyhedral...

The relative orbital size on each atom is represented by orbital coefficients in the Frontier molecular orbital theory (FMO). Orbitals will align to...

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

frontier orbitals, that is the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). Ryōji Noyori was awarded the 2001...

method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations...

discussion of frontier molecular orbital theory of 1,3-dipolar cycloadditions, see 1,3-dipolar cycloaddition#Frontier molecular orbital theory. 1,3-Dipolar...

of the transition state can be an overwhelming influence. Frontier molecular orbital theory has also been used to explain the regioselectivity patterns...

esophagogastroduodenoscope in 1950. Frontier molecular orbital theory Kenichi Fukui developed and published a paper on Frontier molecular orbital theory in 1952. General...

potential energy surface. 2,3-sigmatropic rearrangement NIH shift Frontier molecular orbital theory Carey, F.A. and R.J. Sundberg. Advanced Organic Chemistry...

distinct, aromatic transition state theory (Zimmerman and Dewar), frontier molecular orbital theory (Fukui), and orbital symmetry conservation (Woodward and...

that can be analyzed using these rules or by the related frontier molecular orbital theory. Some photochemical reactions are several orders of magnitude...

monooxygenase Flexible macroblock ordering Fragment molecular orbital Frontier molecular orbital theory Münster Osnabrück Airport in North Rhine-Westphalia...

structure determination, organic synthesis, and applications of frontier molecular orbital theory to problems in organic chemistry. 1981 Tilden lectureship...

ligand field theory (ILFT) describes a phenomenon in the bonding of coordination complexes where the lowest unoccupied molecular orbital is primarily...

changed the field of organic chemistry and ushered in the frontier molecular orbital theory approach toward understanding reactions. K.C. Nicolaou and...

mixing full and empty orbitals to delocalize electrons, known as hyperconjugation. When the highest occupied molecular orbital (HOMO) of one system and...

a mathematical foundation for key assumptions in frontier molecular orbital theory and HSAB theory. His research, titled "Structure-Activity Studies...

two molecular fragments have similar frontier orbitals, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)...

frontier orbitals (HOMO/LUMO). This was based on three main observations of molecular orbital theory as two molecules interact. The occupied orbitals...

In terms of frontier molecular orbital theory, the Lowest Unoccupied Molecular Orbital (LUMO) of the oxocarbenium ion is a π* orbital that has the large...

cycloaddition reactions is Frontier Molecular Orbital Theory, which describes the interaction between the Highest Occupied Molecular Orbital (HOMO) and the Lowest...

Hartree–Fock theory (HF), the first ionization energy of a molecular system is equal to the negative of the orbital energy of the highest occupied molecular orbital...

the Woodward–Hoffmann rules of orbital symmetry, or other equivalent models such as frontier molecular orbital theory (FMO) or the Dewar-Zimmermann model...