{"product_id":"mechanistic-studies-on-transition-metal-catalyzed-c-h-activation-reactions-using-combined-mass-spectrometry-and-theoretical-methods-9789811045219","title":"Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods","description":"\u003cp\u003eThis thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd\/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd\/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction.  The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT\/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu\/O2 and Cu\/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.\u003c\/p\u003e","brand":"Gardners","offers":[{"title":"Default Title","offer_id":53644782764311,"sku":null,"price":11198.24,"currency_code":"INR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0679\/6918\/8119\/files\/9789811045219.jpg?v=1783501053","url":"https:\/\/payment.letskitaboo.com\/te\/products\/mechanistic-studies-on-transition-metal-catalyzed-c-h-activation-reactions-using-combined-mass-spectrometry-and-theoretical-methods-9789811045219","provider":"Kitaboo One eStore","version":"1.0","type":"link"}