01395nas a2200157   4500008004100000022001400041245010000055210006900155260011000224300001400334490000700348520071500355100002401070700001701094856012601111       2014                        eng d  a1477-922600aNew insights into small molecule activation by acyclic silylenes: a computational investigation0 aNew insights into small molecule activation by acyclic silylenes  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcNOV  a2194-22010 v433 a<p>Recently synthesized acyclic silylenes have the potential to rival transition metal complexes in performing single site small molecule activation, which is significant because of the need to find cheap and green alternatives to transition metal complexes for this important class of reactions. However, the current computational study, a full quantum chemical investigation with density functional theory, demonstrates that undesired side reactions would be competitive in these systems during small molecule activation. The current investigation, in addition to shedding light on this problem, also provides solutions on how the undesired side reactions during small molecule activation can be avoided.</p>1 aKuriakose, Nishamol1 aVanka, Kumar  uhttps://library.ncl.res.in/content/new-insights-small-molecule-activation-acyclic-silylenes-computational-investigation-0