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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.
RNA folding problem: Is it possible to accurately predict the secondary, tertiary and quaternary structure of a polyribonucleic acid sequence based on its sequence and environment? Protein design : Is it possible to design highly active enzymes de novo for any desired reaction?
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.
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 ...
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.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
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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.