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Absorption spectrum of an aqueous solution of potassium permanganate, showing a vibronic fine structure in the LMCT band. The tetraoxides of d 0 metal centers are often deeply colored for the first row metals. This coloration is assigned to LMCT, involving transfer of nonbonding electrons on the oxo ligands to empty d-levels on the metal.
In chemistry, charge-transfer (CT) complex, or electron donor-acceptor complex, describes a type of supramolecular assembly of two or more molecules or ions. The assembly consists of two molecules that self-attract through electrostatic forces, i.e., one has at least partial negative charge and the partner has partial positive charge, referred ...
In 2020, it was announced that Google's AlphaFold, a neural network based on DeepMind artificial intelligence, is capable of predicting a protein's final shape based solely on its amino-acid chain with an accuracy of around 90% on a test sample of proteins used by the team.
For example, the colour of chromate, dichromate and permanganate ions is due to LMCT transitions. Another example is that mercuric iodide , HgI 2 , is red because of a LMCT transition. A metal-to-ligand charge transfer (MLCT) transition will be most likely when the metal is in a low oxidation state and the ligand is easily reduced.
Examples are the fragment molecular orbital (FMO) method, the Effective Fragment Potential (EFP) method, and the Effective Fragment Molecular Orbital method (EFMO). The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg.
In chemistry, a molybdate is a compound containing an oxyanion with molybdenum in its highest oxidation state of +6: O − −Mo(=O) 2 −O −. Molybdenum can form a very large range of such oxyanions , which can be discrete structures or polymeric extended structures, although the latter are only found in the solid state.
Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry.
The hydroxymethyl groups on THPC undergo replacement reactions when THPC is treated with α,β-unsaturated nitrile, acid, amide and epoxides. For example, base induces condensation between THPC and acrylamide with displacement of the hydroxymethyl groups. (Z = CONH 2) [P(CH 2 OH) 4]Cl + NaOH + 3CH 2 =CHZ → P(CH 2 CH 2 Z) 3 + 4CH 2 O + H 2 O ...