CNDO/2 calculations of molecules. 3. Ionization potential and charge distribution was written by Koppel, I.;Molder, U.. And the article was included in Organic Reactivity (Tartu) in 1981.Recommanded Product: 7528-78-1 This article mentions the following:
For several classes of aliphatic compounds, (e.g., ether, amines), a linear relation is established between ionization energy of the electron localized on a certain atom and semiempirical CNDO/2 charges on the latter. The charge distribution was calculated according to the Mulliken procedure. The correction for the intramol. Madelung potential was introduced into the valence shell ionization potentials. A method for the determination of the ionization potential of the lone pair from photoelectron spectra was suggested. The linearity between CNDO/2 and ab initio (STO-3G and 4-31G basis sets) charge densities was found. In the experiment, the researchers used many compounds, for example, 3,3′,3”-Nitrilotripropanenitrile (cas: 7528-78-1Recommanded Product: 7528-78-1).
3,3′,3”-Nitrilotripropanenitrile (cas: 7528-78-1) belongs to nitriles. Nitrile function is a very important functional group because it can be manipulated to other functional groups such as carboxylic acid by hydrolysis or amine by reduction, respectively. In addition, Nitriles can react with alkynes, which leads to an increase in carbon chain length (carbocyanation).Recommanded Product: 7528-78-1
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts