Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations was written by Swamy, Vincent P.;Thulasiram, Hirekodathakallu V.;Rastrelli, Federico;Saielli, Giacomo. And the article was included in Physical Chemistry Chemical Physics in 2018.Synthetic Route of C10H16ClN This article mentions the following:
We present the 1H, 13C and 15N NMR chem. shifts of bulk ionic liquids based on 1-butyl-3-methylimidazolium (the cation also known as 1-butyl-3-picolinium) halides (Cl–, Br– and I–) and tribromide (Br3–) salts. A characterization in solution of the analogous ICl2– and I3– salts is also reported. A series of DFT calculations has been run to predict the features of the NMR spectra of the pure ILs based on a few selected supramol. ionic aggregates. To test the effect of temperature, and vibrational and conformational motions, only for the chloride salt, we also run first-principles mol. dynamics simulations of the ion pair in the gas phase, using the ADMP scheme (Atom Centered D. Matrix Propagation mol. dynamics model). The aim of our investigation is to test whether a simple DFT based approach of ion-pairing in ionic liquids is capable of providing reliable results and under which conditions the protocol is robust. We obtained a very good agreement between the calculated and exptl. spectra for the three halides, where the bulk structure of the ILs is dominated by H-bond interactions between the X– anion (X = Cl, Br and I) and the ortho protons of the pyridinium ring (a structural arrangement not too different from the solid-state structure of pyridinium halides). In contrast, when the H-bond is weak, as in the Br3– case, a number of supramol. arrangements exist in solution and the simple DFT calculations of a few selected cases cannot exhaustively explore the complete energy landscape. Moreover, the dynamic effects due to thermal motion, evaluated by ADMP MD simulations of the chloride salt, appear to be not very significant. In the experiment, the researchers used many compounds, for example, 1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3Synthetic Route of C10H16ClN).
1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Synthetic Route of C10H16ClN