Publication

Electronic effects in 12-metallacrown-3 complexes. A theoretical and experimental study

2003
Journal Articles

Abstract

The Mulliken charges of the 12-metallacrown-3 complex (C6H6)Ru(C5H3NO2) were determined by a single point analysis at the HF level. For comparison, a Mulliken population analysis was carried out for the organic analogue 12-crown-3. The partial negative charges on the O-donor atoms of the metallamacrocycle were found to be larger than those on the O-donor atoms of 12-crown-3. The 12-metallacrown-3 complex (cymene)Ru(C5H2ClNO2) with chloro-substituents in position 5 of the pyridonate ligand was synthesized to determine the effect of electron withdrawing groups on the structure and the host-guest properties of the receptor. The chloro-substituents were found to have only a small influence on the structures, but they reduce the binding affinity for LiCl and NaCl by approximately 2 orders of magnitude.

Official source

https://infoscience.epfl.ch/entities/publication/7607b367-0a48-4807-977a-f95190399f6a

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2003
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/7607b367-0a48-4807-977a-f95190399f6a

About this result

Related concepts (32)

Crown ether

In organic chemistry, crown ethers are cyclic chemical compounds that consist of a ring containing several ether groups (). The most common crown ethers are cyclic oligomers of ethylene oxide, the repeating unit being ethyleneoxy, i.e., . Important members of this series are the tetramer (n = 4), the pentamer (n = 5), and the hexamer (n = 6). The term "crown" refers to the resemblance between the structure of a crown ether bound to a cation, and a crown sitting on a person's head.

Supramolecular chemistry

Supramolecular chemistry refers to the branch of chemistry concerning chemical systems composed of a discrete number of molecules. The strength of the forces responsible for spatial organization of the system range from weak intermolecular forces, electrostatic charge, or hydrogen bonding to strong covalent bonding, provided that the electronic coupling strength remains small relative to the energy parameters of the component.

Host–guest chemistry

In supramolecular chemistry, host–guest chemistry describes complexes that are composed of two or more molecules or ions that are held together in unique structural relationships by forces other than those of full covalent bonds. 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.

Related publications (6)

Electronic effects in 12-metallacrown-3 complexes. A theoretical and experimental study

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