Exploring short intramolecular interactions in alkylaromatic substrates was written by Baggioli, Alberto;Cavallotti, Carlo A.;Famulari, Antonino. And the article was included in Physical Chemistry Chemical Physics in 2016.Application of 27876-24-0 This article mentions the following:
From proteins and peptides to semiconducting polymers, aliphatic chains on aromatic groups are recurring motifs in macromols. from very diverse application fields. Fields in which mol. folding and packing determine the macroscopic phys. properties that make such advanced materials appealing in the first place. Within each macromol., the intrinsic structure of each unit defines how it interacts with its neighbors, ultimately opening up or denying certain backbone conformations. This eventually also determines how macromols. interact with each other. This account deals specifically with the conformational problem of many common alkylarom. units, examining the features of an intramol. interaction involving a side chain with as few as three methylene groups. A set of 23 model compounds featuring an intramol. interaction between an aliphatic X-H (X = C, N, O, and S) bond and an aromatic ring was considered. Quant. computational anal. was made possible, thanks to complete basis set extrapolated CCSD(T) calculations and NCI topol. anal., the latter of which revealed an elaborate network of dispersive and steric interactions leading to somewhat unintuitive and unexpected results, such as the higher energetic stability of certain twisted conformational isomers over those with extended side chains. Vicinal covalent effects from polarizing groups and various heteroatoms, along with the occurrence of non-dispersive phenomena, were also investigated. The conclusions drawn from the investigation include a comprehensive set of guidelines intended to aid in the prediction of the most stable conformation for this class of building blocks. Our findings affect a variety of different research fields, including the tailoring of functional materials for organic electronics and photovoltaics, with insights into a rational treatment of conformational disorder, and the study of protein- and peptide-folding preferences, putting an emphasis on peculiar interactions between the backbone and aromatic residues. In the experiment, the researchers used many compounds, for example, 4-Hexylpyridine (cas: 27876-24-0Application of 27876-24-0).
4-Hexylpyridine (cas: 27876-24-0) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. Reduced pyridines, namely tetrahydropyridines, dihydropyridines and piperidines, are found in numerous natural and synthetic compounds. The synthesis and reactivity of these compounds have often been driven by the fact many of these compounds have interesting and unique pharmacological properties. Application of 27876-24-0