02608nas a2200253   4500008004100000022001400041245013800055210006900193260000900262300001100271490000800282520169600290653001901986653002502005653001602030653001402046653002802060100002902088700002902117700002702146700002902173700002602202856012602228       2022                        eng d  a0927-775700aFree base phthalocyanine coating as a superior corrosion inhibitor for copper surfaces: a combined experimental and theoretical study0 aFree base phthalocyanine coating as a superior corrosion inhibit  cSEP   a1291380 v6483 a<p>
	In the quest of novel, eco-benign copper corrosion inhibitors, free base and a set of six metal Phthalocyanine (Pc) coatings (where metal is Zn, Cu, Fe, Co, Ni, Mn) are systematically evaluated for their corrosion inhibition efficiency. The study demonstrates that the free base Phthalocyanine coatings are superior corrosion inhibitors for Cu surface in HCl with a corrosion inhibition efficiency of 88% as compared to its metal counterparts. A detailed and indepth study involving concerted electrochemical polarisation, impedance measurements at various concentrations of HCl assert the superior corrosion inhibition efficiency of free base Pc coatings as compared to its metal counterparts. Underlying factors/interface chemistry contributing to it is brought out using first principle based studies. First principles based computational studies establish that superior corrosion inhibition ability of free base phthalocyanine molecule is attributed to its innate binding ability with copper surface and its better inter-molecular packing. Thus, the theoretical adsorption trends of various studied phthalocyanine molecules while clearly following the experimental corrosion inhibition efficiency trends undermine the importance of contribution of chelating factors for the formation of a stable and efficient corrosion inhibition coating on a surface and that the adhesion/adsorption strength of a molecule correlates directly to its corrosion inhibition efficiency. The experimental observations are further substantiated through FE-SEM, EDAX and XPS studies. The corrosion inhibition efficiency of free base phthalocyanine is followed by its zinc based counterpart at 85%.</p>
10aCopper surface10aCorrosion inhibitors10aDFT studies10aImpedance10aPhthalocyanine coatings1 aSamal, Pragnya, Paramita1 aDekshinamoorthy, Amuthan1 aArunachalam, Shivakami1 aVijayaraghavan, Saranyan1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/free-base-phthalocyanine-coating-superior-corrosion-inhibitor-copper-surfaces-combined02031nas a2200217   4500008004100000022001400041245018000055210006900235260000900304490000700313520118900320653002901509653001601538653002001554653001301574100002501587700003001612700002601642700002001668856012501688       2023                        eng d  a1861-472800aInvestigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical & experimental studies.0 aInvestigation of the effect of zeolite supports and the role of   cFEB 0 v183 a<p>
	Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3% &amp; HZSM-5/67.7%) support is superior over HY &amp; NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x, XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C-2-C-3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 angstrom in C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.</p>
10aCellulose hydrogenolysis10aDFT studies10aethylene glycol10azeolites1 aSreekantan, Sreejith1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja1 aMarimuthu, Banu  uhttps://library.ncl.res.in/content/investigation-effect-zeolite-supports-and-role-w-species-one-pot-catalytic-conversion02511nas a2200289   4500008004100000245010800041210006900149260000900218300001600227490000600243520146800249653003101717653001601748653003301764653004401797653003501841100001801876700002401894700003001918700002901948700002401977700002602001700002202027700001902049700002202068856013102090       2023                        eng d00aShape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs0 aShapecontrolled MoO3MnO x nanocatalyst for the selective synthes  cDEC   a23442-234530 v63 a<p>
	We have developed a highly effective shape-controlled MoO3/MnOx nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs at room temperature without any external oxidant. Electron microscopy images reveal that the MnOx material contains rod-shaped particles (length: 500-1000 nm and width: 150-200 nm) and the MoO3 species are uniformly dispersed in the MoO3/MnOx material. The MoO3/MnOx nanocatalyst calcined at 500 degrees C (MoO3/MnOx-5) contains abundant strong acid sites and an optimum ratio of Mn4+/Mn3+, which are responsible for the C-N cross-coupling reaction between 2-phenylethylamine and o-phenylenediamine, giving higher yields (&gt;96%) of 2-phenylquinoxaline at mild conditions. The broad scope of this catalytic strategy at room temperature and without an external oxidant was confirmed by achieving &gt;90% yields of functional 2-phenylquinoxalines from C-N cross-coupling of various o-phenylenediamines and 2-phenylethylamines. The outstanding reusability efficiency of the MoO3/MnOx-5 nanocatalyst up to five cycles without the need for a regeneration step as well as the effective scalability highlighted the practicability of the MoO3/MnOx-based catalytic protocol for carbon-heteroatom coupling reactions at room temperature and without an external oxidant. Using computational studies, the possible reasons for the selective synthesis of 2-phenylquinoxaline over the MoO3/MnOx-5 nanocatalyst were elucidated.</p>
10acascade C-N cross-coupling10aDFT studies10aroom temperature andopen air10ashape-controlled MoO3/MnOx nanocatalyst10astructure-activity correlation1 aSingh, Nittan1 aPutla, Suresh, Babu1 aSingh, Chandrodai, Pratap1 aKalbande, Pavan, Narayan1 aChoudhary, Priyanka1 aKrishnamurty, Sailaja1 aKrishnan, Venkata1 aBhatte, Kushal1 aSudarsanam, Putla  uhttps://library.ncl.res.in/content/shape-controlled-moo3mno-x-nanocatalyst-selective-synthesis-2-phenylquinoxaline-drug-motifs