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Highest Occupied Molecular Orbital
In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for ''highest occupied molecular orbital'' and ''lowest unoccupied molecular orbital'', respectively. HOMO and LUMO are sometimes collectively called the ''frontier orbitals'', such as in the frontier molecular orbital theory. Gap The energy difference between the HOMO and LUMO is ''the HOMO–LUMO gap''. Its size can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution.Griffith, J. S. and L. E. Orgel"Ligand Field Theory" ''Q. Rev. Chem. Soc.'' 1957, 11, 381–383. As a rule of thumb, the larger a compound's HOMO-LUMO gap, the more stable the compound. Semiconductors The HOMO level is to organic semiconductors roughly what the maximum valence band is to inorganic semiconductors and quantum dots. The same analogy can be made between the LUMO level and the conduction band minimum.Bredas, J,-L"Mind the gap!" ''Mater. Horiz.'' 201 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecule HOMO-LUMO Diagram
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are typically not consi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Conduction Band
In solid-state physics, the valence band and conduction band are the bands closest to the Fermi level, and thus determine the electrical conductivity of the solid. In nonmetals, the valence band is the highest range of electron energies in which electrons are normally present at absolute zero temperature, while the conduction band is the lowest range of vacant electronic states. On a graph of the electronic band structure of a material, the valence band is located below the Fermi level, while the conduction band is located above it. The distinction between the valence and conduction bands is meaningless in metals, because conduction occurs in one or more partially filled bands that take on the properties of both the valence and conduction bands. Band gap In semiconductors and insulators the two bands are separated by a band gap, while in semimetals the bands overlap. A band gap is an energy range in a solid where no electron states can exist due to the quantization ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organic Semiconductor
Organic semiconductors are solids whose building blocks are pi-bonded molecules or polymers made up by carbon and hydrogen atoms and – at times – heteroatoms such as nitrogen, sulfur and oxygen. They exist in the form of molecular crystals or amorphous thin films. In general, they are electrical insulators, but become semiconducting when charges are either injected from appropriate electrodes, upon doping or by photoexcitation. General properties In molecular crystals the energetic separation between the top of the valence band and the bottom conduction band, i.e. the band gap, is typically 2.5–4 eV, while in inorganic semiconductors the band gaps are typically 1–2 eV. This implies that they are, in fact, insulators rather than semiconductors in the conventional sense. They become semiconducting only when charge carriers are either injected from the electrodes or generated by intentional or unintentional doping. Charge carriers can also be generated in the c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ligand
In coordination chemistry, a ligand is an ion or molecule ( functional group) that binds to a central metal atom to form a coordination complex. The bonding with the metal generally involves formal donation of one or more of the ligand's electron pairs, often through Lewis bases. The nature of metal–ligand bonding can range from covalent to ionic. Furthermore, the metal–ligand bond order can range from one to three. Ligands are viewed as Lewis bases, although rare cases are known to involve Lewis acidic "ligands". Metals and metalloids are bound to ligands in almost all circumstances, although gaseous "naked" metal ions can be generated in a high vacuum. Ligands in a complex dictate the reactivity of the central atom, including ligand substitution rates, the reactivity of the ligands themselves, and redox. Ligand selection requires critical consideration in many practical areas, including bioinorganic and medicinal chemistry, homogeneous catalysis, and environment ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Koopmans' Theorem
Koopmans' theorem states that in closed-shell 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 (HOMO). This theorem is named after Tjalling Koopmans, who published this result in 1934. Koopmans' theorem is exact in the context of restricted Hartree–Fock theory if it is assumed that the orbitals of the ion are identical to those of the neutral molecule (the ''frozen orbital'' approximation). Ionization energies calculated this way are in qualitative agreement with experiment – the first ionization energy of small molecules is often calculated with an error of less than two electron volts. Therefore, the validity of Koopmans' theorem is intimately tied to the accuracy of the underlying Hartree–Fock wavefunction. The two main sources of error are orbital relaxation, which refers to the changes in the Fock operator and Hartree–Fock orbitals when ch ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Klopman-Salem Equation
In the theory of chemical reactivity, the Klopman-Salem equation describes the energetic change that occurs when two species approach each other in the course of a reaction and begin to interact, as their associated molecular orbitals begin to overlap with each other and atoms bearing partial charges begin to experience attractive or repulsive electrostatic forces. First described independently by Gilles Klopman and Lionel Salem in 1968, this relationship provides a mathematical basis for the key assumptions of frontier molecular orbital theory In chemistry, frontier molecular orbital theory is an application of MO theory describing HOMO/LUMO interactions. History In 1952, Kenichi Fukui published a paper in the ''Journal of Chemical Physics'' titled "A molecular theory of reactivity i ... (i.e., theory of HOMO-LUMO interactions) and hard soft acid base (HSAB) theory. Conceptually, it highlights the importance of considering both electrostatic interactions and orbital interac ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron Configuration
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is , meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals. Mathematically, configurations are described by Slater determinants or configuration state functions. According to the laws of quantum mechanics, for systems with only one electron, a level of energy is associated with each electron configuration and in certain conditions, electrons are able to move from one configuration to another by the emission or absorption of a quantum of energy, in the form of a photon. Knowledge of the electron configuration of different atoms is useful in understanding the str ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Diels–Alder Reaction
In organic chemistry, the Diels–Alder reaction is a chemical reaction between a conjugated diene and a substituted alkene, commonly termed the dienophile, to form a substituted cyclohexene derivative. It is the prototypical example of a pericyclic reaction with a concerted mechanism. More specifically, it is classified as a thermally-allowed +2cycloaddition with Woodward–Hoffmann symbol π4s_+_π2s.html" ;"title="sub>π4s + π2s">sub>π4s + π2s It was first described by Otto Diels and Kurt Alder in 1928. For the discovery of this reaction, they were awarded the Nobel Prize in Chemistry in 1950. Through the simultaneous construction of two new carbon–carbon bonds, the Diels–Alder reaction provides a reliable way to form six-membered rings with good control over the regio- and stereochemical outcomes. Consequently, it has served as a powerful and widely applied tool for the introduction of chemical complexity in the synthesis of natural products and new materials. The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Radical (chemistry)
In chemistry, a radical, also known as a free radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions, these unpaired electrons make radicals highly chemically reactive. Many radicals spontaneously dimerize. Most organic radicals have short lifetimes. A notable example of a radical is the hydroxyl radical (HO·), a molecule that has one unpaired electron on the oxygen atom. Two other examples are triplet oxygen and triplet carbene (꞉) which have two unpaired electrons. Radicals may be generated in a number of ways, but typical methods involve redox reactions. Ionizing radiation, heat, electrical discharges, and electrolysis are known to produce radicals. Radicals are intermediates in many chemical reactions, more so than is apparent from the balanced equations. Radicals are important in combustion, atmospheric chemistry, polymerization, plasma chemistry, biochemistry, and many other chemical processes. A majority ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Addition To Pi Ligands
Addition (usually signified by the plus symbol ) is one of the four basic operations of arithmetic, the other three being subtraction, multiplication and division. The addition of two whole numbers results in the total amount or '' sum'' of those values combined. The example in the adjacent image shows a combination of three apples and two apples, making a total of five apples. This observation is equivalent to the mathematical expression (that is, "3 ''plus'' 2 is equal to 5"). Besides counting items, addition can also be defined and executed without referring to concrete objects, using abstractions called numbers instead, such as integers, real numbers and complex numbers. Addition belongs to arithmetic, a branch of mathematics. In algebra, another area of mathematics, addition can also be performed on abstract objects such as vectors, matrices, subspaces and subgroups. Addition has several important properties. It is commutative, meaning that the order of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Dot
Quantum dots (QDs) are semiconductor particles a few nanometres in size, having optical and electronic properties that differ from those of larger particles as a result of quantum mechanics. They are a central topic in nanotechnology. When the quantum dots are illuminated by UV light, an electron in the quantum dot can be excited to a state of higher energy. In the case of a semiconducting quantum dot, this process corresponds to the transition of an electron from the valence band to the conductance band. The excited electron can drop back into the valence band releasing its energy as light. This light emission (photoluminescence) is illustrated in the figure on the right. The color of that light depends on the energy difference between the conductance band and the valence band, or the transition between discrete energy states when band structure is no longer a good definition in QDs. In the language of materials science, nanoscale semiconductor materials tightly confine ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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