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Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking ...
Molecular orbital diagrams are diagrams of molecular orbital (MO) energy levels, shown as short horizontal lines in the center, flanked by constituent atomic orbital (AO) energy levels for comparison, with the energy levels increasing from the bottom to the top. Lines, often dashed diagonal lines, connect MO levels with their constituent AO levels.
The symmetry properties of molecular orbitals means that delocalization is an inherent feature of molecular orbital theory and makes it fundamentally different from (and complementary to) valence bond theory, in which bonds are viewed as localized electron pairs, with allowance for resonance to account for delocalization.
Oxidation state is an important index to evaluate the charge distribution within molecules. [2] The most common definition of oxidation state was established by IUPAC, [3] which let the atom with higher electronegativity takes all the bonding electrons and calculated the difference between the number of electrons and protons around each atom to assign the oxidation states.
The combination of IBO analysis with other computational methods, such as natural bond orbital (NBO) analysis for a Ti-catalyzed pyrrole synthesis [20] or natural localized molecular orbital (NLMO) analysis for an intramolecular cycloaddition of a phosphaalkene to an arene has likewise led to insightful results regarding the specifics of the ...
In chemistry, the Z-matrix is a way to represent a system built of atoms.A Z-matrix is also known as an internal coordinate representation.It provides a description of each atom in a molecule in terms of its atomic number, bond length, bond angle, and dihedral angle, the so-called internal coordinates, [1] [2] although it is not always the case that a Z-matrix will give information regarding ...
In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density.The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO).
The Valency Interaction Formula, or VIF provides a way of drawing or interpreting the molecular structural formula based on molecular orbital theory. Valency Points, VP, dots drawn on a page, represent valence orbitals. Valency Interactions, VI, that connect the dots, show interactions between these valence orbitals.