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10.1016/j.tet.2020.131373 http://scihub22266oqcxt.onion/10.1016/j.tet.2020.131373 C7336932!7336932!32836479     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 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Tetrahedron 2020 ; 76 (51): 131373 Nephropedia Template TP {{tp|p=32836479|t=2020. Assistance of DFT calculations on the design and rationalization of active pharmaceutical ingredients synthesis ? Michael addition-isomerization steps in Oseltamivir synthesis |pdf=|usr=}}{{32836479}} gab.com Text Assistance of DFT calculations on the design and rationalization of active pharmaceutical ingredients synthesis Michael addition-isomerization steps in Oseltamivir synthesis JO: Tetrahedron http://www.kidney.de/pget.php?&tw=1&pmid=32836479 #FOAvip The Michael addition step and the following C5 isomerization in Hayashi?s synthesis of Oseltamivir was studied by means of a DFT mechanistic study. These steps are crucial for the viability of the process where the formation of a single stereoisomer is required. The results indicate that the addition reaction is under thermodynamic and not kinetic control and that the key factor determining the reaction stereoselectivity are the stereochemical constraints imposed by all substituents in the cyclohexane ring. The DFT results indicate that cyclohexylthiol should behave similarly to p-toluylthiol, the one actually employed, and tert-butylthiol should increase the ratio between isomers favoring the desired S configuration of the C5 atom. This work shows that DFT studies can be useful in the selection of a reactant to improve stereoselectivity of a chemical step. Twit Text FOAVip Assistance of DFT calculations on the design and rationalization of active pharmaceutical ingredients synthesis Michael addition-isomerization steps in Oseltamivir synthesis ????Tetrahedron http://www.kidney.de/pget.php?&tw=1&pmid=32836479 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32836479 #FOAvip English Wikipedia <ref>{{Cite pmid|32836479}}</ref> Assistance of DFT calculations on the design and rationalization of active pharmaceutical ingredients synthesis ? Michael addition-isomerization steps in Oseltamivir synthesis #MMPMID32836479 Santos PP; Veiros LF Tetrahedron 2020[Dec]; 76 (51): 131373 PMID32836479show ga The Michael addition step and the following C5 isomerization in Hayashi?s synthesis of Oseltamivir was studied by means of a DFT mechanistic study. These steps are crucial for the viability of the process where the formation of a single stereoisomer is required. The results indicate that the addition reaction is under thermodynamic and not kinetic control and that the key factor determining the reaction stereoselectivity are the stereochemical constraints imposed by all substituents in the cyclohexane ring. The DFT results indicate that cyclohexylthiol should behave similarly to p-toluylthiol, the one actually employed, and tert-butylthiol should increase the ratio between isomers favoring the desired S configuration of the C5 atom. This work shows that DFT studies can be useful in the selection of a reactant to improve stereoselectivity of a chemical step. äAssistance of DFT calculations on the design and rationalization of ac(epmc).pdf DeepDyve Pubget Overpricing