New findings from old data: A semi-experimental value for the eQq of the nitrogen atom was written by Pinacho, Pablo;Obenchain, Daniel A.;Schnell, Melanie. And the article was included in Journal of Chemical Physics in 2020.Electric Literature of C5F5N The following contents are mentioned in the article:
Nuclear quadrupole coupling arises from the interaction of the nuclear quadrupole moment with the elec. field gradient. Thus, it is associated with electron occupancy and the electronic structure of mols. We demonstrate a simple method for planar mols. based on a direct correlation between the out-of-plane quadrupole coupling constant and the electron occupancy in the p orbital perpendicular to the mol. plane. This method is applied to 98 mol. systems containing a 14N quadrupolar nucleus using data from more than 40 years of rotational spectroscopy and comparing the performance of three levels of theory from quantum-chem. computations. From this extensive dataset, we have analyzed chem. properties of mols., such as the hybridization of the atom, and we could quantify the extent of polarization and resonance processes as well as phys. characteristics of the quadrupolar nucleus, such as eQq. This is a constant, which represents the interaction in the hypothetical case of having a single electron in an electronic orbital at the isolated nucleus, and its value has been under debate for a long time. Here, the eQq value has been determined for the 14N nucleus, and the methodol. to calculate it for other nuclei is provided. (c) 2020 American Institute of Physics. This study involved multiple reactions and reactants, such as 2,3,4,5,6-Perfluoropyridine (cas: 700-16-3Electric Literature of C5F5N).
2,3,4,5,6-Perfluoropyridine (cas: 700-16-3) belongs to pyridine derivatives. The ring atoms in the pyridine molecule are sp2-hybridized. The nitrogen is involved in the 蟺-bonding aromatic system using its unhybridized p orbital. The lone pair is in an sp2 orbital, projecting outward from the ring in the same plane as the 蟽 bonds. Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Electric Literature of C5F5N