01612nas a2200193   4500008004100000022001400041245015500055210006900210260000800279300001400287490000800301520089000309100001901199700001701218700002401235700001701259700001901276856012301295       2018                        eng d  a0276-733300aAlkaline earth metal compounds of methylpyridinato beta-diketiminate ligands and their catalytic application in hydroboration of aldehydes and ketones0 aAlkaline earth metal compounds of methylpyridinato betadiketimin  cDEC  a4576-45840 v 373 a<p>Ever increasing demand for green and sustainable chemical processes has set up a drive to replace transition metals with earth-abundant, nontoxic, and environmentally benign alternatives. In this regard, the alkaline earth metal complexes have attracted significant attention. Herein, we have used a beta-diketiminato ligand with methyl-pyridine side arm to synthesize magnesium (1) and calcium (2) compounds. The constitutions of 1 and 2 have been confirmed by single crystal X-ray studies, which show that the magnesium and calcium atom in 1 and 2 possesses octahedral geometry. Subsequently, we have used them as catalysts (1 mol %) for hydroboration of a wide range of aldehydes using pinacolborane (HBpin) at room temperature. The strategy has further been extended to ketones with 2 mol % catalyst loading. DFT calculations have been performed to understand the mechanism.</p>1 aYadav, Sandeep1 aDixit, Ruchi1 aBisai, Milan, Kumar1 aVanka, Kumar1 aSen, Sakya, S.  uhttps://library.ncl.res.in/content/alkaline-earth-metal-compounds-methylpyridinato-beta-diketiminate-ligands-and-their01326nas a2200181   4500008004100000022001300041245011300054210006900167260000900236300001700245490000700262520066700269100002100936700002400957700002200981700001701003856012401020       2018                        eng d  a1463907600aWhat drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation0 aWhat drives the Habstraction reaction in biomimetic oxoironbTAML  cAPR   a13845-13850 0 v203 aMonomeric iron-oxo units have been confirmed as intermediates involved in the C–H bond activation in various metallo-enzymes. Biomimetic oxoiron complexes of the biuret modified tetra-amido macrocyclic ligand (bTAML) have been demonstrated to oxidize a wide variety of unactivated C–H bonds. In the current work, density functional theory (DFT) has been employed to investigate the hydrogen abstraction (HAT) reactivity differences across a series of bTAML complexes. The cause for the differences in the HAT energy barriers has been found to be the relative changes in the energy of the frontier molecular orbitals (FMOs) induced by electronic perturbation.1 aMukherjee, Anagh1 aPattanayak, Santanu1 aGupta, Sayam, Sen1 aVanka, Kumar  uhttps://library.ncl.res.in/content/what-drives-h-abstraction-reaction-bio-mimetic-oxoiron-btaml-complexes-computational