Quality Control of 2-Methylglutaronitrile. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 2-Methylglutaronitrile, is researched, Molecular C6H8N2, CAS is 4553-62-2, about Accurate density functional calculation of core electron binding energies. Part V: application to nitriles. Model molecules for polyacrylonitrile revisited. Author is Bureau, C.; Chong, D. P.; Lecayon, G.; Delhalle, J..
A recent procedure for computing accurate core electron binding energies (CEBEs) via d. functional theory is applied to acetonitrile, propionitrile, 2-cyanopropane, acrylonitrile, methacrylonitrile and the 2-methylglutaronitrile conformer of lowest energy. The first three systems have been studied in the past as model compounds to interpret the XPS spectrum of polyacrylonitrile (PAN) using post-Hartree-Fock finite-difference calculations, in order to solve a controversy in the assignment of chem. shifted atoms in the C1s region. This assignment is revisited with the unrestricted generalized transition-state model and a combined functional of Becke’s 1988 exchange with Perdew’s 1986 correlation. Using Dunning’s correlation-consistent polarized valence triple zeta basis sets with scaling improvements, we obtain predicted CEBEs for gas-phase acetonitrile, propionitrile and acrylonitrile in remarkable agreement with experiment (average absolute deviation 0.09 eV). The CEBEs of these systems confirm the overall trends of the previous attributions of their resp. gas-phase XPS spectrum, except in the case of propionitrile. These results, as well as those on 2-cyanopropane, methacrylonitrile and 2-methylglutaronitrile, bring some addnl. information on the extrapolation of the results to the assignment of the C1s contributions of polyacrylonitrile.
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Iodide – an overview | ScienceDirect Topics – ScienceDirect.com