01698nas a2200145   4500008004100000245009400041210006900135260000800204300001600212490000700228520117100235100001801406700001701424856011101441       2017                        eng d00aUnusual role of the aromatic solvent in single site Al(I) chemistry: insights from theory0 aUnusual role of the aromatic solvent in single site AlI chemistr  cJUL  a13957-139630 v233 aThe single site activation of strong σ bonds (such as that of H-H, P-H and N-H) remains a significant challenge in main group chemistry, with only a few cases reported to date. In this regard, recent exciting experiments done with Al(I) complexes hold significance, because they, too, have been seen to activate a variety of strong σ bonds. Such chemistry is generally seen to occur in aromatic solvents. The current computational studies with density functional theory (DFT) reveal the interesting reason for this: it is seen that an explicit aromatic solvent molecule acts as a catalyst by converting the Al(I) complex to Al(III) during the process. Different cases of σ bond activation by Al(I) complexes have been investigated and the efficiency for the H-X (X=H, NHtBu, PPh2) bond activation in the presence of an explicit benzene solvent molecule has been seen to be orders of magnitude higher than in its absence. The current work therefore reveals the chemistry of Al(I) complexes to be richer and more complex than realized to date, and shows it to be dependent on metal-solvent cooperativity, the first known example of its kind in main group chemistry.1 aJain, Shailja1 aVanka, Kumar  uhttps://library.ncl.res.in/content/unusual-role-aromatic-solvent-single-site-ali-chemistry-insights-theory