From owner-chemistry@ccl.net Tue Dec 12 08:28:00 2023 From: "David Jay Anick david.anick]^[rcn.com" To: CCL Subject: CCL: COSMO radius for Ti, Fe Message-Id: <-55057-231212080252-5537-0vQ6yv7Ss0c1s1uTl02vTQ]~[server.ccl.net> X-Original-From: "David Jay Anick" Date: Tue, 12 Dec 2023 08:02:50 -0500 Sent to CCL by: "David Jay Anick" [david.anick],[rcn.com] I would like to use COSMO to model metal-oxide clusters in aqueous solution. Has anyone used COSMO with transition metals, in my case Ti and Fe? Since their van der Waals radii are only calculated indirectly and there is a range of possible values, what lengths have you used or would you suggest using for the COSMO radius of Ti and Fe? Very grateful for any and all ideas. David Anick, Tufts University, Medford, MA, USA david.anick[-at-]rcn.com From owner-chemistry@ccl.net Tue Dec 12 11:01:00 2023 From: "Fedor Goumans goumans_._scm.com" To: CCL Subject: CCL: COSMO radius for Ti, Fe Message-Id: <-55058-231212093300-28559-/2Yjx9iXqY0OgxKNhFzDng,+,server.ccl.net> X-Original-From: Fedor Goumans Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 12 Dec 2023 15:32:42 +0100 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans]|[scm.com] Hi David, In ADF scaled MM3 radii are used: https://www.scm.com/doc/ADF/Input/COSMO.html Here's a recent application to Fe and Ti containing complexes: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cssc.202300482 Kind regards, Fedor On 12/12/2023 14:02, David Jay Anick david.anick]^[rcn.com wrote: > Sent to CCL by: "David Jay Anick" [david.anick],[rcn.com] > I would like to use COSMO to model metal-oxide clusters in aqueous solution. Has anyone used COSMO with transition metals, in my case Ti and Fe? Since their van der Waals radii are only calculated indirectly and there is a range of possible values, what lengths have you used or would you suggest using for the COSMO radius of Ti and Fe? > Very grateful for any and all ideas. > David Anick, Tufts University, Medford, MA, USA > david.anick[-at-]rcn.com-- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials From owner-chemistry@ccl.net Tue Dec 12 11:35:01 2023 From: "Marcel Swart marcel.swart]|[gmail.com" To: CCL Subject: CCL: COSMO radius for Ti, Fe Message-Id: <-55059-231212110727-30868-DDGKrZwksgNOQaCjLQ6O6w^_^server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_4D21317C-629A-4D68-8A82-ED7ACF54DB85" Date: Tue, 12 Dec 2023 17:07:05 +0100 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3774.200.91.1.1\)) Sent to CCL by: Marcel Swart [marcel.swart++gmail.com] --Apple-Mail=_4D21317C-629A-4D68-8A82-ED7ACF54DB85 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 In 2007 we reported a practical approach to include radii for (almost) = the whole periodic table, based on MM2/MM3 radii.=20 M. Swart, E. R=C3=B6sler and F.M. Bickelhaupt "Proton Affinities in Water of Maingroup-Element Hydrides. Effects of = Hydration and Methyl Substitution" Eur. J. Inorg. Chem. 2007, 3646-3654 http://dx.doi.org/10.1002/ejic.200700228 The radii are taken from Allinger et al. J.Mol.Struct.(THEOCHEM) 312 = (1994) 69, actual values used are MM3 radii divided by 1.2 and in = Angstrom. See also: J.Org.Chem. 70 (2005) 3542, [supporting information p. 49] http://dx.doi.org/10.1021/jo050132g For the 3d-metals: Sc =3D 2.175 Ti =3D 1.992 V =3D 1.908 Cr =3D 1.875 Mn =3D 1.867 Fe =3D 1.858 Co =3D 1.858 Ni =3D 1.850 Cu =3D 1.883 Zn =3D 1.908 MS > On 12 Dec 2023, at 14:02, David Jay Anick david.anick]^[rcn.com = wrote: >=20 >=20 > Sent to CCL by: "David Jay Anick" [david.anick],[rcn.com] > I would like to use COSMO to model metal-oxide clusters in aqueous = solution. Has anyone used COSMO with transition metals, in my case Ti = and Fe? Since their van der Waals radii are only calculated indirectly = and there is a range of possible values, what lengths have you used or = would you suggest using for the COSMO radius of Ti and Fe? > Very grateful for any and all ideas. > David Anick, Tufts University, Medford, MA, USA > david.anick[-at-]rcn.com >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 Marcel Swart ICREA Professor at University of Girona IQCC (Univ. Girona) Campus Montilivi (Ci=C3=A8ncies) c/ M.A. Capmany, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart _ gmail.com Disclaimer: I completely understand if you don't have time to work on this until = normal business hours. I won't be expecting an immediate response. --Apple-Mail=_4D21317C-629A-4D68-8A82-ED7ACF54DB85 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 In 2007 we = reported a practical approach to include radii for (almost) the whole = periodic table, based on MM2/MM3 radii. 

M. = Swart, E. R=C3=B6sler and F.M. Bickelhaupt
"Proton Affinities = in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl = Substitution"
Eur. J. Inorg. Chem. 2007, = 3646-3654

The radii = are taken from Allinger et al. J.Mol.Struct.(THEOCHEM) 312 (1994) = 69, actual values used are MM3 radii divided by 1.2 and in = Angstrom.
See also: J.Org.Chem. 70 (2005) 3542, [supporting = information p. = 49]
http://dx.doi.org/10.1021/jo050132g

F= or the 3d-metals:

    Sc =3D = 2.175
    Ti =3D 1.992
    V =  =3D 1.908
    Cr =3D 1.875
  =   Mn =3D 1.867
    Fe =3D = 1.858
    Co =3D 1.858
    Ni =3D = 1.850
    Cu =3D 1.883
    Zn =3D = 1.908

MS

On 12 Dec 2023, at 14:02, David Jay Anick = david.anick]^[rcn.com <owner-chemistry _ ccl.net> wrote:


Sent to CCL by: "David = Jay Anick" [david.anick],[rcn.com]
I would like to use COSMO to model = metal-oxide clusters in aqueous solution.  Has anyone used COSMO = with transition metals, in my case Ti and Fe? Since their van der Waals = radii are only calculated indirectly and there is a range of possible = values, what lengths have you used or would you suggest using for the = COSMO radius of Ti and Fe?
 Very grateful for any and all = ideas.
David Anick, Tufts University, Medford, MA, = USA
david.anick[-at-]rcn.com



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Marcel Swart
ICREA Professor at = University of Girona

IQCC (Univ. Girona)
Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. = Capmany, 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart _ gmail.com

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate response.

= --Apple-Mail=_4D21317C-629A-4D68-8A82-ED7ACF54DB85--