01810nas a2200253   4500008004100000022001400041245021300055210006900268260007700337300001400414520076600428653001401194653001601208653003601224653001401260653003601274653001401310100002401324700002001348700001701368700001801385700002101403856013201424       2010                        eng d  a1434-193X00aCombined experimental and density functional theory study on the Pd-mediated cycloisomerization of o-alkynylnitrobenzenes - synthesis of isatogens and their evaluation as modulators of ROS-mediated cell death0 aCombined experimental and density functional theory study on the  aPO BOX 10 11 61, D-69451 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcNOV  a5955-59663 a<p>Highly selective cycloisomerization of o-alkynylnitrobenzenes, leading to isatogens, has been achieved by employment of a Pd-II complex. This reaction is very general and functional-group-tolerant. The possible mechanism of this reaction was investigated with the help of DFT calculations. Three possible pathways - namely, the addition of the nitro group either in (i) 5-exo-dig or (ii) 6-endo-dig mode and (iii) halopalladation - and subsequent intramolecular events have been considered and studied in detail. These investigations revealed that pathway (i) is the favored route to isatogen formation. A preliminary screening of the available isatogens reveals the 2-alkylisatogens to be novel ROS scavengers capable of inhibiting cellular necroptosis.</p>10aAnthranil10acyclization10aDensity functional calculations10aisatogens10aNitro-alkyne cycloisomerization10aPalladium1 aRamana, Chepuri, V.1 aPatel, Pitambar1 aVanka, Kumar1 aMiao, Benchun1 aDegterev, Alexei  uhttps://library.ncl.res.in/content/combined-experimental-and-density-functional-theory-study-pd-mediated-cycloisomerization-o-001744nas a2200217   4500008004100000022001400041245007000055210006700125260000800192490000700200520104300207653002701250653001401277653001901291653003101310653001301341100002101354700002401375700002401399856010301423       2021                        eng d  a1527-899900aGold-catalysed nitroalkyne cycloisomerization - synthetic utility0 aGoldcatalysed nitroalkyne cycloisomerization synthetic utility  cDEC0 v213 a<p>The gold-catalysed intramolecular redox cyclization of o-alkynylnitrobenzens documented by Professors Naoki Asao and Yoshinori Yamamoto is an important discovery that has opened two complementary research domains. Advancing this cyclization with other metals as well as developing new methods around the products that result from this reaction is one aspect that has seen growing interest. On the other hand, the idea of generating alpha-oxo gold carbenes via oxygen transfer to alkynes has established another important aspect in gold-catalysis. In this account, we will be dealing with the first aspect, which revolves around the internal redox cyclization of nitroalkynes (trivially called as nitroalkyne cycloisomerization), focusing mainly on the gold-complexes and the synthetic methods developed around it from our group and from other groups, and also providing the details of similar transformations documented with other metals so that the complementary reactivity/diversity of these transformations could be appreciated.</p>10aalpha-Oxo Gold Carbene10aAnthranil10aGold-catalysis10aInternal Redox Cyclization10aIsatogen1 aDhote, Pawan, S.1 aHalnor, Swapnil, V.1 aRamana, Chepuri, V.  uhttps://library.ncl.res.in/content/gold-catalysed-nitroalkyne-cycloisomerization-synthetic-utility