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10.1038/ncomms14506 http://scihub22266oqcxt.onion/10.1038/ncomms14506 C5336572!5336572!28224993     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Nat+Commun 2017 ; 8 (ä): ä Nephropedia Template TP {{tp|p=28224993|t=2017. Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism |pdf=|usr=}}{{28224993}} gab.com Text Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism JO: Nat Commun http://www.kidney.de/pget.php?&tw=1&pmid=28224993 #FOAvip Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode. Twit Text FOAVip Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism ????Nat Commun http://www.kidney.de/pget.php?&tw=1&pmid=28224993 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=28224993 #FOAvip English Wikipedia <ref>{{Cite pmid|28224993}}</ref> Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism #MMPMID28224993 Zhao Z; Zhang Z; Liu S; Zhang DH Nat Commun 2017[]; 8 (ä): ä PMID28224993show ga Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode. äDynamical barrier and isotope effects in the simplest substitution rea(epmc).pdf DeepDyve Pubget Overpricing