From owner-chemistry@ccl.net Sat May 2 10:22:00 2020 From: "Sebastian Kozuch seb.kozuch]^[gmail.com" To: CCL Subject: CCL: Explanation on specific metal reactivity Message-Id: <-54054-200502101932-23874-OFUNW9gYltZiQct4YWPq3A{}server.ccl.net> X-Original-From: Sebastian Kozuch Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=utf-8 Date: Sat, 2 May 2020 17:19:24 +0300 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch^gmail.com]

For all the computational organometallists out there:

Why Ir and not other metals catalyses hydrogenation?

Why Pd for cross-coupling?

Why Ru for metathesis?

I cannot find any specific explanation that connects a metal to its reaction. Tons of mechanistic studies and reviews, without explanations on why this metal and only this metal for this reactions.
Is this info hidden or unknown? Any good paper or book?

Thanks,
Sebastian

From owner-chemistry@ccl.net Sat May 2 13:45:00 2020 From: "Jpd/./cat djukic/./unistra.fr" To: CCL Subject: CCL: Explanation on specific metal reactivity Message-Id: <-54055-200502132846-5206-4C1tl2qZHXndFE4PFtEN+Q#%#server.ccl.net> X-Original-From: "Jpd(a)cat" Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="----NDXKAA6MT3NZIC9XOCZBSQCYTBG413" Date: Sat, 02 May 2020 19:27:38 +0200 MIME-Version: 1.0 Sent to CCL by: "Jpd : cat" [djukic : unistra.fr] ------NDXKAA6MT3NZIC9XOCZBSQCYTBG413 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8 Hi Sebastian, Other metals can promote hydrogenation, cross coupling and me= tathesis in catalysis or in stoichiometric reactions=2E Differences are in = the mechanisms, efficiency, sustainability, etc=2E=2E=2E Precious metals, = late heavy metals have been indeed abundantly studied=2E If you just take m= ethathesis , it took about 30 years of research on alkylidene/carbene=C2=A0= or alkylidyne complexes before reasonable applications to metathesis start= ed to emerge=2E The reason why Ru catalysts became popular is their moderat= e air sensitivity making them easy to handle by any ' organic' chemist ( = =F0=9F=98=81 ), which is not exactly the case of Schrock's catalysts=2E=2E= =2Ewhich emerged earlier and require stricter anaerobic conditions=2E Pract= icability ( moderate air/water sensitivity, high efficiency and selectivity= , recyclability of the metal) of catalysts is what makes the largest part o= f their reputation among those chemists who actually apply them in large sc= ale syntheses in research labs or in an industrial chemical plant=2E There = is still room for improvements to replace those metals by others from the 3= d series=2E Best regards, Jean-Pierre=2E =E2=81=A3Envoy=C3=A9 par BlueMai= l =E2=80=8B Le 2 mai 2020 17:46, =C3=A0 17:46, "Sebastian Kozuch seb=2Ekoz= uch]^[gmail=2Ecom" a =C3=A9crit: >Sent to CCL b= y: Sebastian Kozuch [seb=2Ekozuch^gmail=2Ecom] > >For all the computationa= l organometallists out there: > >Why Ir and not other metals catalyses hydr= ogenation? > >Why Pd for cross-coupling? > >Why Ru for metathesis? > >I can= not find any specific explanation that connects a metal to its >reaction=2E= Tons of mechanistic studies and reviews, without explanations >on why this= metal and only this metal for this reactions=2E >Is this info hidden or un= known? Any good paper or book? > >Thanks, >Sebastian > >-=3D This is automa= tically added to each message by the mailing script =3D- >To recover the em= ail address of the author of the message, please >change the strange charac= ters on the top line to the ]-[ sign=2E You can >also look up the X-Original-= > From: line in the mail header=2E E-mail to >subscribers: CHEMISTRY]-[ccl=2Ene= t or use: >http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message E-mail to >a= dministrators: CHEMISTRY-REQUEST]-[ccl=2Enet or use >http://www=2Eccl=2Enet/c= gi-bin/ccl/send_ccl_message>http://www=2Eccl=2Enet/= chemistry/sub_unsub=2Eshtml Before posting, check wait >time at: http://www= =2Eccl=2Enet Job: http://www=2Eccl=2Enet/jobs Conferences: >http://server= =2Eccl=2Enet/chemistry/announcements/conferences/ Search >Messages: http://= www=2Eccl=2Enet/chemistry/searchccl/index=2Eshtml If your >mail bounces fro= m CCL with 5=2E7=2E1 error, check: >http://www=2Eccl=2Enet/spammers=2Etxt R= TFI: >http://www=2Eccl=2Enet/chemistry/aboutccl/instructions/ ------NDXKAA6MT3NZIC9XOCZBSQCYTBG413 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi Sebastian,

Other metals can pr= omote hydrogenation, cross coupling and metathesis in catalysis or in stoic= hiometric reactions=2E

Differences are in the m= echanisms, efficiency, sustainability, etc=2E=2E=2E

Precious metals, late heavy metals have been indeed abundantly studie= d=2E

If you just take methathesis , it took abo= ut 30 years of research on alkylidene/carbene=C2=A0 or alkylidyne complexes= before reasonable applications to metathesis started to emerge=2E The reas= on why Ru catalysts became popular is their moderate air sensitivity making= them easy to handle by any ' organic' chemist ( 😁 ), which is not = exactly the case of Schrock's catalysts=2E=2E=2Ewhich emerged earlier and r= equire stricter anaerobic conditions=2E

Practic= ability ( moderate air/water sensitivity, high efficiency and selectivity, = recyclability of the metal) of catalysts is what makes the largest part of = their reputation among those chemists who actually apply them in large scal= e syntheses in research labs or in an industrial chemical plant=2E

There is still room for improvements to replace those m= etals by others from the 3d series=2E

Best = regards,

Jean-Pierre=2E

Envoy=C3=A9 par BlueMai= l

Le 2 mai 2020, =C3=A0 17:46, "Sebastian Koz= uch seb=2Ekozuch]^[gmail=2Ecom" <owner-chemistry]-[= ccl=2Enet> a =C3=A9crit:

Sent to CCL by: Sebastian Kozuch [seb=2Ekozuch^gmail=2Eco= m]

For all the computational organometallist= s out there:

<= div data-offset-key=3D"6o1rg-0-0" class=3D"public-DraftStyleDefault-block = public-DraftStyleDefault-ltr">Why Ir and not other metals catalys= es hydrogenation?

=
Why Pd for cross-coupling?

Why Ru for metathesis?

I cannot find any = specific explanation that connects a metal to its reaction=2E= Tons of mechanistic studies and reviews, without explanation= s on why this metal and only this metal for this reactions=2E=
Is this info hidden or unknown? Any good paper or book?<= br>
Thanks,
Sebastian
-=3D This is automatically added t= o each message by the mailing script =3D- To recover the email address of t= he author of the message, please change the strange characters on the top l= ine to the ]-[ sign=2E You can also look up the X-Original-From: line in the = mail header=2E E-mail to subscribers: CHEMISTRY]-[ccl=2Enet or use: ht= tp://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message E-mail to administrators= : CHEMISTRY-REQUEST]-[ccl=2Enet or use http://www=2Eccl=2Enet/cgi-bin/c= cl/send_ccl_messagehttp://www=2Eccl=2Enet/c= hemistry/sub_unsub=2Eshtml Before posting, check wait time at: http://www= =2Eccl=2Enet Job: http://www=2Eccl=2Enet/jobs Conferences: http://server= =2Eccl=2Enet/chemistry/announcements/conferences/ Search Messages: http://= www=2Eccl=2Enet/chemistry/searchccl/index=2Eshtml If your mail bounces fro= m CCL with 5=2E7=2E1 error, check: http://www=2Eccl=2Enet/spammers=2E= txt RTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instructions/

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