<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Vijayaraj, M.</style></author><author><style face="normal" font="default" size="100%">Murugan, B.</style></author><author><style face="normal" font="default" size="100%">Shubhangi B. Umbarkar</style></author><author><style face="normal" font="default" size="100%">Hegde, S. G.</style></author><author><style face="normal" font="default" size="100%">Gopinath, Chinnakonda S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Insight into the mechanism of selective mono-N-methylation of aniline on Cu1-xZnxFe2O4: a DRIFTS study</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Catalysis A - Chemical</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Aniline</style></keyword><keyword><style  face="normal" font="default" size="100%">Cu1-xZnxFe2O4</style></keyword><keyword><style  face="normal" font="default" size="100%">desorption limited</style></keyword><keyword><style  face="normal" font="default" size="100%">DRIFT</style></keyword><keyword><style  face="normal" font="default" size="100%">IR</style></keyword><keyword><style  face="normal" font="default" size="100%">Methanol</style></keyword><keyword><style  face="normal" font="default" size="100%">N-methylaniline</style></keyword><keyword><style  face="normal" font="default" size="100%">N-methylation</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanism</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">1-2</style></number><publisher><style face="normal" font="default" size="100%">ELSEVIER SCIENCE BV</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS</style></pub-location><volume><style face="normal" font="default" size="100%">231</style></volume><pages><style face="normal" font="default" size="100%">169-180</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Mechanism of selective mono-N-methylation of aniline with methanol on Cu1-xZn2FeO4 catalysts was investigated in detail. The interaction of reactants (aniline. methanol and methanol: aniline) and possible products (N-methylaniline (NMA), N,N-dimethylaniline (DMA) and o-toluidine (OT)) on catalysts surface was studied by temperature-dependent in situ FTIR spectroscopy. Methanol adsorbs dissociatively over catalysts surface at 373 K as methoxy species and is oxidized to formate species at high temperature through dioxymethylene and/or formaldehyde as a surface intermediate species. On the other hand, adsorption of aniline:methanol mixtures shows that methanol oxidation was completely hindered in the presence of aniline. Aniline adsorbs on the Lewis acid sites at &amp;lt;= 373 K with phenyl ring oriented in a perpendicular manner to the catalyst surfaced however, N-H bond scission occurs above 373 K. A comparison of adsorbed NMA and methanol: am line (3:1) mixture on Cu0.5Zn0.5Fe2O4 shows NMA forms from the reaction mixture at 473 K. However, maximum activity at 573 K in catalytic reaction studies suggests that desorption limits the methylation kinetics. FTIR study displays stable aniline and methyl species on ZnFe2O4 even at 573 K; however. no methyl species is detected on Cr0.95Zn0.05Fe2O4 at 473 K due to methanol reforming reaction and that limits the overall reaction and hence low catalytic activity. It is proposed that methanol is protonated on catalysts surface by the labile H+ due to N-H bond scission. Co-adsorption of acidity probes with aniline and methanol indicates that aniline methylation takes place at single acid-base site. (c) 2005 Elsevier B.V. All rights reserved.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">1-2</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">3.958</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tonde, S. S.</style></author><author><style face="normal" font="default" size="100%">Kelkar, Ashutosh A.</style></author><author><style face="normal" font="default" size="100%">Bhadbhade, Mohan M.</style></author><author><style face="normal" font="default" size="100%">Chaudhari, Raghunath V.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Isolation and characterization of an iodide bridged dimeric palladium complex in carbonylation of methanol</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Organometallic Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">dirneric palladium</style></keyword><keyword><style  face="normal" font="default" size="100%">IR spectroscopy</style></keyword><keyword><style  face="normal" font="default" size="100%">methanol carbonylation</style></keyword><keyword><style  face="normal" font="default" size="100%">palladium catalyst</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanism</style></keyword><keyword><style  face="normal" font="default" size="100%">UV</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">6</style></number><publisher><style face="normal" font="default" size="100%">ELSEVIER SCIENCE SA</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 564, 1001 LAUSANNE, SWITZERLAND</style></pub-location><volume><style face="normal" font="default" size="100%">690</style></volume><pages><style face="normal" font="default" size="100%">1677-1681</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Palladium-catalyzed carbonylation of methanol in presence of iodide promoters was investigated. Iodide bridged palladium dimeric complex, [PPh3CH3](2)[Pd2I6] was isolated from the carbonylation reaction mixture and characterized using X-ray crystallography. Reaction mechanism was proposed based on IR and UV spectroscopic characterizations of catalytic species involved in the catalytic cycle. The isolated dimeric palladium species, [Pd2I6](2-) underwent carbonylation to give monomeric species [PdI3CO](-) at atmospheric pressure of carbon monoxide. It was also observed that PPh3 plays an important role to avoid catalyst deactivation at higher temperatures. Turnover frequency (TOF) of 1052 h(-1) was achieved using Pd(OAC)(2)-HI-PPh3 catalyst system at 175 degrees C. (c) 2005 Elsevier B.V. All rights reserved.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.336</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mane, M.V.</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Vanka, K.</style></author></secondary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Less frustration, more Activity—theoretical insights into frustrated lewis pairs for hydrogenation catalysis</style></title><secondary-title><style face="normal" font="default" size="100%">ChemCatChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Boranes</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogenation</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanism</style></keyword><keyword><style  face="normal" font="default" size="100%">Steric Hindrance</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">9</style></volume><pages><style face="normal" font="default" size="100%"> 3013-3022</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The field of frustrated Lewis pair (FLP) chemistry has seen rapid development in only a few years. FLPs have performed most spectacularly in hydrogenation catalysis: a wide variety of FLP-based systems can catalyze the hydrogenation of a range of different substrates, including imines, enamines, ketones, alkynes, and alkenes. However, FLP-based hydrogenation catalysts are yet to match the efficiency of their transition-metal counterparts. The current investigation reveals an important aspect of FLPs that can be exploited to improve their efficiency, that is, the more sterically hindered the FLP catalyst is, the lower is its turnover frequency. Full quantum chemical calculations with DFT for a family of different, experimentally known hydrogenation FLP catalysts shows that superior FLP catalysts can be designed by reducing the frustration (by reducing the steric demand and acid/base strength) in the FLP. However, as lowering the steric demand without reduction in the frustration can result in unwanted side reactions, the design of the most efficient FLP catalysts depends on tuning the system so that both the steric demand and the frustration are reduced appropriately.</style></abstract><issue><style face="normal" font="default" size="100%">15</style></issue><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><custom3><style face="normal" font="default" size="100%"> Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">4.724</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Banerjee, Subhrashis</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">B(C6F5)(3): catalyst or initiator? insights from computational studies into surrogate silicon chemistry</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Catalysis</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">autocatalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">ion-pair</style></keyword><keyword><style  face="normal" font="default" size="100%">Lewis acid catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanism</style></keyword><keyword><style  face="normal" font="default" size="100%">surrogate silicone chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">tris(pentafluorophenyl)borane</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">8</style></volume><pages><style face="normal" font="default" size="100%">6163-6176</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;One of the most promising recent developments in catalysis has been the use of the metal-free Lewis acid B(C6F5)(3) as a catalyst for a range of different chemical transformations. Perhaps the most impressive achievement in this regard is the recently accomplished in situ generation of SiH4 from surrogates (Simonneau and Oestreich, Nat. Chem., 2015,7, 816). However, what the current computational work, with density functional theory, reveals is that this process, in addition to being catalyzed by B(C6F5)(3), is also significantly dominated by a series of autocatalytic reactions. The results are further corroborated by the use of the energetic span model, which shows that the turnover frequency is higher for the newly proposed autocatalytic pathway in comparison to the conventional B(C6F5)(3)-catalyzed pathway. The current work therefore provides interesting new insights into surrogate silicon chemistry. But, more importantly, the current studies indicate that B(C6F5)(3) is likely to function more as an initiator rather than a pure catalyst in many metal-free transformations that have been reported to date.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">7</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">10.614</style></custom4></record></records></xml>