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The Non-Covalent Interactions index, commonly referred to as simply Non-Covalent Interactions (NCI) is a visualization index based in the Electron density (ρ) and the reduced density gradient (s). It is based on the empirical observation that Non-covalent interactions can be associated with the regions of small reduced density gradient at low ...
The chemical energy released in the formation of non-covalent interactions is typically on the order of 1–5 kcal/mol (1000–5000 calories per 6.02 × 10 23 molecules). [2] Non-covalent interactions can be classified into different categories, such as electrostatic, π-effects, van der Waals forces, and hydrophobic effects. [3] [2]
A major contribution of her postdoctoral research was the development of the non-covalent interaction index. [15] This index describes the non-covalent interactions in a range of chemical applications, and is fast to compute, making it able to handle large systems. [16] The non-covalent interaction index can be plotted in real space, which ...
In chemistry, a pnictogen bond (PnB) is a non-covalent interaction, occurring where there is a net attractive force between an electrophilic region on a 'donor' pnictogen atom (Pn) in a molecule, and a nucleophilic region on an 'acceptor' atom, which may be in the same or another molecule. [1]
Host–guest chemistry encompasses the idea of molecular recognition and interactions through non-covalent bonding. Non-covalent bonding is critical in maintaining the 3D structure of large molecules, such as proteins and is involved in many biological processes in which large molecules bind specifically but transiently to one another.
One of the most helpful methods to visualize this kind of intermolecular interactions, that we can find in quantum chemistry, is the non-covalent interaction index, which is based on the electron density of the system. London dispersion forces play a big role with this.
Molecular self-assembly is a key concept in supramolecular chemistry. [6] [7] [8] This is because assembly of molecules in such systems is directed through non-covalent interactions (e.g., hydrogen bonding, metal coordination, hydrophobic forces, van der Waals forces, pi-stacking interactions, and/or electrostatic) as well as electromagnetic interactions.
Similar to these other non-covalent bonds, cation–π interactions play an important role in nature, particularly in protein structure, molecular recognition and enzyme catalysis. The effect has also been observed and put to use in synthetic systems. [1] [2] The π system above and below the benzene ring leads to a quadrupole charge distribution.