01530nas a2200157   4500008004100000022001400041245010900055210006900164260000800233300001600241490000700257520094700264100001801211700001701229856012601246       2019                        eng d  a1463-907600aCan the solvent enhance the rate of chemical reactions through C-H/pi interactions? insights from theory0 aCan the solvent enhance the rate of chemical reactions through C  cJUL  a14821-148310 v213 a<p>The current computational study with density functional theory (DFT) shows that the rate of chemical reactions can be influenced through non-covalent C-H/p interactions between substrates and the solvent. It is shown that intramolecular carbon-carbon interaction and CO2 activation by a low valent silicon complex are both favourably affected by the explicit presence of the solvent toluene, due to C-H/p interactions between toluene and the silicon complex. Furthermore, ab initio molecular dynamics (AIMD) simulations demonstrate that even if the C-H/p interacting solvent molecule is displaced from the complex, another would quickly take its place, thus maintaining the interaction. Hence, the current work shows how non-covalent interactions between solvent and substrate can enhance the rate of the reaction and expands our understanding of the role and influence of the solvent in effecting important chemical transformations.</p>
1 aJain, Shailja1 aVanka, Kumar  uhttps://library.ncl.res.in/content/can-solvent-enhance-rate-chemical-reactions-through-c-hpi-interactions-insights-theory