Two-, three-, and four-bond N-F spin-spin coupling constants in fluoroazines was written by Del Bene, Janet E.;Alkorta, Ibon;Elguero, Jose. And the article was included in Molecular Physics in 2010.Formula: C4HF3N2 This article mentions the following:
Ab initio EOM-CCSD calculations were performed to investigate 2-, 3- and 4-bond 15N-19F coupling constants in mono-, di-, and trifluoroazines. 2J(N-F) values are neg. and are dominated by the Fermi-contact (FC) term. Absolute values of 2J(N-F) tend to decrease as the number of N atoms in the ring increases, and may also be influenced by the number and positions of C-F bonds. 3J(N-F) values are pos. with three exceptions, are usually dominated by the FC term, and also tend to decrease as the number of N atoms increases. The three mols. which have neg. values of 3J(N-F) have dominant neg. paramagnetic-spin orbit (PSO) terms, and are structurally similar insofar as they have an intervening C-F bond between the N and the coupled F. 4J(N-F) values are neg. because the PSO, FC, and spin-dipole (SD) terms are neg., with only one exception. Four mols. have significantly greater values of 4J(N-F). These are structurally similar with the coupled N bonded to two other N atoms. The computed EOM-CCSD nJ(N-F) coupling constants are in good agreement with the few exptl. values that are available. In the experiment, the researchers used many compounds, for example, 4,5,6-Trifluoropyrimidine (cas: 17573-78-3Formula: C4HF3N2).
4,5,6-Trifluoropyrimidine (cas: 17573-78-3) belongs to pyrimidine derivatives. The pyrimidine derivatives can easily interact with enzymes, genetic materials, and bio components within the cell. Therapy for fungal infections is based mainly on four classes of antifungals: azoles, echinocandins, polyenes, and pyrimidine analogs.Formula: C4HF3N2
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia