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This means that the effects are additive, and a table of "diamagnetic contributions", or Pascal's constants, can be put together. [6] [7] [8] With paramagnetic compounds the observed susceptibility can be adjusted by adding to it the so-called diamagnetic correction, which is the diamagnetic susceptibility calculated with the values from the ...
Groups with extended pi-delocalization have larger diamagnetic corrections compared to related saturated ligands. These correction factors were first described by Paul Pascal [ fr ] in 1910. [ 2 ] The values and the method of analysis have been revised several times.
Diamagnetic materials, like water, or water-based materials, have a relative magnetic permeability that is less than or equal to 1, and therefore a magnetic susceptibility less than or equal to 0, since susceptibility is defined as χ v = μ v − 1. This means that diamagnetic materials are repelled by magnetic fields.
Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has bond order larger than zero.
In the water molecule for example, ab initio calculations show bonding character primarily in two molecular orbitals, each with electron density equally distributed among the two O-H bonds. The localized orbital corresponding to one O-H bond is the sum of these two delocalized orbitals, and the localized orbital for the other O-H bond is their ...
Electron transfer self-exchange rates can be also determined with the experimental value of line-width and chemical shift. [3] Sharp peaks of diamagnetic compounds can be broadened during the electron transfer with its partner paramagnetic compound (one-electron oxidized species), since paramagnetic compounds exhibit broader peaks at a different chemical shift.
On top of the applied field, the magnetization of the material adds its own magnetic field, causing the field lines to concentrate in paramagnetism, or be excluded in diamagnetism. [1] Quantitative measures of the magnetic susceptibility also provide insights into the structure of materials, providing insight into bonding and energy levels.
The first theoretical study of the water dimer was an ab initio calculation published in 1968 by Morokuma and Pedersen. [10] Since then, the water dimer has been the focus of sustained interest by theoretical chemists concerned with hydrogen bonding—a search of the CAS database up to 2006 returns over 1100 related references (73 of them in 2005).