01790nas a2200229   4500008004100000022001400041245009600055210006900151260006900220300001000289490000800299520094800307653004901255653002101304653001601325653001201341100002301353700002501376700002101401700001701422856012101439       2016                        eng d  a0022-328X00aExploring activity differences between the hydroformylation catalysts: Insights from theory0 aExploring activity differences between the hydroformylation cata  aPO BOX 564, 1001 LAUSANNE, SWITZERLANDbELSEVIER SCIENCE SAcJAN  a30-410 v8013 a<p>Hydroformylation catalysis is the most important homogeneous catalysis process of the current day. The current computational investigation aims to understand the nature of the hydroformylation process when monodentate ligands are employed. The complete catalytic cycle for different monodentate ligands bound to the rhodium center has been studied with full quantum chemical calculations, with density functional theory (DFT). To the best of our knowledge, this is the first systematic investigation of the relative free energy surfaces for mono-coordinate monodentate and bi-coordinated monodentate ligands in hydroformylation catalysis. The results indicate that the barriers are lower for the mono-coordinate monodentate species in comparison to the bi-coordinate monodentate, for all the ligand cases studied, indicating higher activity for the mono-coordinate monodentate active species. (C) 2015 Elsevier B.V. All rights reserved.</p>10aDensity functional theory (DFT) calculations10aHydroformylation10aMonodentate10aRhodium1 aDangat, Yuvraj, B.1 aRizvi, Masood, Ahmad1 aPandey, Pippalad1 aVanka, Kumar  uhttps://library.ncl.res.in/content/exploring-activity-differences-between-hydroformylation-catalysts-insights-theory01550nas a2200157   4500008004100000022001400041245006900055210006800124260011000192300001400302490000700316520093800323100002301261700001701284856009101301       2016                        eng d  a1477-922600aExploring the reducing role of boron: added insights from theory0 aExploring the reducing role of boron added insights from theory  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcNOV  a5978-59880 v453 a<p>Carbon-carbon coupling in CO molecules is a challenging proposition, and very few main group complexes have been shown to effect this process. A recently reported triply bonded diboryne system (1) is notable for coupling four CO molecules to produce a (bis) boralactone species. The current full quantum chemical computational investigation with density functional theory (DFT) provides important insights into the nature of the CO coupling process by triply bonded diboryne systems. The complete reaction pathway leading to the formation of the (bis) boralactone has been determined. Factors that make this system so successful in coupling CO groups have been elucidated, and pertinent issues, such as why the coupling process stops after four CO additions, have been explored. Also, importantly, insights have been gained through the natural bond orbital (NBO) analysis into how the back-donation from diboryne activates CO.</p>1 aDangat, Yuvraj, B.1 aVanka, Kumar  uhttps://library.ncl.res.in/content/exploring-reducing-role-boron-added-insights-theory