From owner-chemistry@ccl.net Wed Jun 25 09:13:00 2014 From: "Sergio Manzetti sergio.manzetti^_^outlook.com" To: CCL Subject: CCL: Valence electrons of Transition metals Message-Id: <-50283-140625091138-23066-Bw9Br3iXAAGREqr1YPDRUg-*-server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_e05d941a-5aff-4b51-bc10-33e07ce01bda_" Date: Wed, 25 Jun 2014 15:11:31 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti(a)outlook.com] --_e05d941a-5aff-4b51-bc10-33e07ce01bda_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all=2C regular info across the web states that the valence electrons o= f transitions metals (first row) are defined towards their 4s and 3d orbita= ls. Nevertheless in Crabtree's "Organometallic chemistry of Transition meta= ls" it says the 2p=2C 3d and 4s electrons are in the valence shell and can = contribute to bonding.=20 How does this come about=2C if any periodic system shows that the valence o= f first row transition metals are defined into their 3d and 4s electrons? Cheers Sergio = --_e05d941a-5aff-4b51-bc10-33e07ce01bda_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all=2C regular info across = the web states that the valence electrons of transitions metals (first row)= are defined towards their 4s and 3d orbitals. Nevertheless in Crabtree's "= Organometallic chemistry of Transition metals" it says the 2p=2C 3d and 4s = electrons are in the valence shell and can contribute to bonding.

H= ow does this come about=2C if any periodic system shows that the valence of= first row transition metals are defined into their 3d and 4s electrons?
Cheers

Sergio
= --_e05d941a-5aff-4b51-bc10-33e07ce01bda_-- From owner-chemistry@ccl.net Wed Jun 25 09:52:00 2014 From: "Alfredo Quevedo maquevedo.unc-.-gmail.com" To: CCL Subject: CCL: diversity set for virtual screening Message-Id: <-50284-140624171130-21035-0VcSQc1rbNeJKU9khmWqHA]~[server.ccl.net> X-Original-From: Alfredo Quevedo Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 24 Jun 2014 18:11:19 -0300 MIME-Version: 1.0 Sent to CCL by: Alfredo Quevedo [maquevedo.unc\a/gmail.com] Dear Mannan, you can try the ChEMBL database to search, construct and download you own compunds set kind regards Alfredo El 24/06/2014 3:46, Mannan K malie_03###yahoo.co.in escribió: > Sent to CCL by: "Mannan K" [malie_03*_*yahoo.co.in] > Hi CCLers, > > I want to do a virtual screening against a protein of my interest. > To begin, I would like to start with relatively small diversity set to save some computational time. > Where do I get a diverse chemical set. > or Do i need to prepare a library of my own diverse set? > or Is there any other way to begin? > > Many Thanks for your time, > > Mannan> > From owner-chemistry@ccl.net Wed Jun 25 12:20:00 2014 From: "Tom Albright talbright1234++gmail.com" To: CCL Subject: CCL: Valence electrons of Transition metals Message-Id: <-50285-140625121822-30078-2Ex86DgzYp9ER2ms1HR4iA(-)server.ccl.net> X-Original-From: Tom Albright Content-Type: multipart/alternative; boundary=Apple-Mail-3-204128354 Date: Wed, 25 Jun 2014 11:18:10 -0500 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Tom Albright [talbright1234(a)gmail.com] --Apple-Mail-3-204128354 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii I think that you are referring to bare, single atoms whereas Crabtree is = referring to the valence orbitals that mainly contribute to the metal - = ligand bonding (and that would be 4p not 2p). You can read about the = full story (a plug for myself) in T. A. Albright, J. K. Burdett and = M.-H. Whangbo "Orbital Interactions in Chemistry", 2nd Edition, John = Wiley, 2013. On Jun 25, 2014, at 8:11 AM, Sergio Manzetti = sergio.manzetti^_^outlook.com wrote: > Dear all, regular info across the web states that the valence = electrons of transitions metals (first row) are defined towards their 4s = and 3d orbitals. Nevertheless in Crabtree's "Organometallic chemistry of = Transition metals" it says the 2p, 3d and 4s electrons are in the = valence shell and can contribute to bonding.=20 >=20 > How does this come about, if any periodic system shows that the = valence of first row transition metals are defined into their 3d and 4s = electrons? >=20 > Cheers >=20 > Sergio With Best Regards Tom Albright --Apple-Mail-3-204128354 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii I think that you are referring to bare, single = atoms whereas Crabtree is referring to the valence orbitals that mainly = contribute to the metal - ligand bonding (and that would be 4p not 2p). = You can read about the full story (a plug for myself) in T. A. Albright, = J. K. Burdett and M.-H. Whangbo "Orbital Interactions in Chemistry", 2nd = Edition, John Wiley, 2013.

On Jun 25, 2014, at 8:11 = AM, Sergio Manzetti sergio.manzetti^_^outlook.com wrote:

Dear all, regular info across the web states that the = valence electrons of transitions metals (first row) are defined towards = their 4s and 3d orbitals. Nevertheless in Crabtree's "Organometallic = chemistry of Transition metals" it says the 2p, 3d and 4s electrons are = in the valence shell and can contribute to bonding. 

How does this come = about, if any periodic system shows that the valence of first row = transition metals are defined into their 3d and 4s = electrons?

Cheers

Sergio
=

With = Best Regards
Tom Albright



= --Apple-Mail-3-204128354-- From owner-chemistry@ccl.net Wed Jun 25 15:32:01 2014 From: "Sergio Manzetti sergio.manzetti*outlook.com" To: CCL Subject: CCL: Valence electrons of Transition metals Message-Id: <-50286-140625131230-20526-Td697rzBLoPFb8NWq8Kibg .. server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_daa1a69f-4559-4501-9455-8b473119c687_" Date: Wed, 25 Jun 2014 19:12:21 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti^outlook.com] --_daa1a69f-4559-4501-9455-8b473119c687_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable =0A= =0A= =0A= Thanks Tom. The exact statement by Crabtree is: "the special property of t= he transition metals is that all three types of orbitals (s=2C p and ) are = in the valence Shell". =20 PS: thanks for the tip on the book.. =20 > From: owner-chemistry*ccl.net To: sergio.manzetti*gmx.com Subject: CCL: Valence electrons of Transition metals Date: Wed=2C 25 Jun 2014 11:18:10 -0500 I think that you are referring to bare=2C single atoms whereas Crabtree is = referring to the valence orbitals that mainly contribute to the metal - lig= and bonding (and that would be 4p not 2p). You can read about the full stor= y (a plug for myself) in T. A. Albright=2C J. K. Burdett and M.-H. Whangbo = "Orbital Interactions in Chemistry"=2C 2nd Edition=2C John Wiley=2C 2013. On Jun 25=2C 2014=2C at 8:11 AM=2C Sergio Manzetti sergio.manzetti^_^outloo= k.com wrote:Dear all=2C regular info across the web states that the valence= electrons of transitions metals (first row) are defined towards their 4s a= nd 3d orbitals. Nevertheless in Crabtree's "Organometallic chemistry of Tra= nsition metals" it says the 2p=2C 3d and 4s electrons are in the valence sh= ell and can contribute to bonding.=20 How does this come about=2C if any periodic system shows that the valence o= f first row transition metals are defined into their 3d and 4s electrons? Cheers Sergio =0A= With Best RegardsTom Albright =0A= =0A= =0A= = --_daa1a69f-4559-4501-9455-8b473119c687_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
=0A= =0A= =0A=
Thanks Tom.  =3BThe exact =3Bstatement by Crabtree= is: =3B"the special property =3Bof the transition metals is = =3Bthat all three types of orbitals (s=2C p and ) are in the valence Shell"= .
 =3B
PS: thanks for the tip on the book..

 =3B
From: owner-chemistry*ccl.net
To: sergio.manz= etti*gmx.com
Subject: CCL: Valence electrons of Transition metals
Dat= e: Wed=2C 25 Jun 2014 11:18:10 -0500

I think that you are referring = to bare=2C single atoms whereas Crabtree is referring to the valence orbita= ls that mainly contribute to the metal - ligand bonding (and that would be = 4p not 2p). You can read about the full story (a plug for myself) in T. A. = Albright=2C J. K. Burdett and M.-H. Whangbo "Orbital Interactions in Chemis= try"=2C 2nd Edition=2C John Wiley=2C 2013.

On Jun 25=2C 2= 014=2C at 8:11 AM=2C Sergio Manzetti sergio.manzetti^_^outlook.com wrote:
De= ar all=2C regular info across the web states that the valence electrons of = transitions metals (first row) are defined towards their 4s and 3d orbitals= . Nevertheless in Crabtree's "Organometallic chemistry of Transition metals= " it says the 2p=2C 3d and 4s electrons are in the valence shell and can co= ntribute to bonding. =3B

How does this come about=2C if any periodic system shows that the = valence of first row transition metals are defined into their 3d and 4s ele= ctrons?

Cheers

Sergio

=0A=
With Best Regards
Tom Albright
<= br>

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