From owner-chemistry@ccl.net Tue Dec 12 08:28:00 2023
From: "David Jay Anick david.anick]^[rcn.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: COSMO radius for Ti, Fe
Message-Id: <-55057-231212080252-5537-0vQ6yv7Ss0c1s1uTl02vTQ]~[server.ccl.net>
X-Original-From: "David Jay Anick" <david.anick#rcn.com>
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" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: COSMO radius for Ti, Fe
Message-Id: <-55058-231212093300-28559-/2Yjx9iXqY0OgxKNhFzDng,+,server.ccl.net>
X-Original-From: Fedor Goumans <goumans:_:scm.com>
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Date: Tue, 12 Dec 2023 15:32:42 +0100
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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" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: COSMO radius for Ti, Fe
Message-Id: <-55059-231212110727-30868-DDGKrZwksgNOQaCjLQ6O6w^_^server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart!=!gmail.com>
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Date: Tue, 12 Dec 2023 17:07:05 +0100
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Sent to CCL by: Marcel Swart [marcel.swart++gmail.com]
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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 =
<owner-chemistry _ ccl.net> 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 =
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>=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.
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<html><head><meta http-equiv=3D"content-type" content=3D"text/html; =
charset=3Dutf-8"></head><body style=3D"overflow-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;">In 2007 we =
reported a practical approach to include radii for (almost) the whole =
periodic table, based on MM2/MM3 radii. <div><br></div><div><div>M. =
Swart, E. R=C3=B6sler and F.M. Bickelhaupt</div><div>"Proton Affinities =
in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl =
Substitution"</div><div>Eur. J. Inorg. Chem. 2007, =
3646-3654</div><div><a =
href=3D"http://dx.doi.org/10.1002/ejic.200700228">http://dx.doi.org/10.100=
2/ejic.200700228</a><br></div><div></div><div><br></div><div>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.<div>See also: J.Org.Chem. 70 (2005) 3542, [supporting =
information p. =
49]</div><div>http://dx.doi.org/10.1021/jo050132g<br><div><br></div><div>F=
or the 3d-metals:</div><div><br></div><div><div> Sc =3D =
2.175</div><div> Ti =3D 1.992</div><div> V =
=3D 1.908</div><div> Cr =3D 1.875</div><div> =
Mn =3D 1.867</div><div> Fe =3D =
1.858</div><div> Co =3D 1.858</div><div> Ni =3D =
1.850</div><div> Cu =3D 1.883</div><div> Zn =3D =
1.908</div></div><div><br></div><div>MS</div><div><div><br></div><div><blo=
ckquote type=3D"cite"><div>On 12 Dec 2023, at 14:02, David Jay Anick =
david.anick]^[rcn.com <owner-chemistry _ ccl.net> wrote:</div><br =
class=3D"Apple-interchange-newline"><div><div><br>Sent to CCL by: "David =
Jay Anick" [david.anick],[rcn.com]<br>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?<br> Very grateful for any and all =
ideas.<br>David Anick, Tufts University, Medford, MA, =
USA<br>david.anick[-at-]rcn.com<br><br><br><br>-=3D This is =
automatically added to each message by the mailing script =3D-<br>To =
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></blockquote></div><br><div>
<meta charset=3D"UTF-8"><div dir=3D"auto" style=3D"caret-color: rgb(0, =
0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; =
text-indent: 0px; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: =
none; overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: =
after-white-space;"><br><b>Marcel Swart<br></b>ICREA Professor at =
University of Girona<br><br><span style=3D"font-size: =
11px;">IQCC (Univ. Girona)</span><br style=3D"font-size: 11px;"><span =
style=3D"font-size: 11px;">Campus Montilivi (Ci=C3=A8ncies)</span><br =
style=3D"font-size: 11px;"><span style=3D"font-size: 11px;">c/ M.A. =
Capmany, 69</span><br style=3D"font-size: 11px;"><span style=3D"font-size:=
11px;">17003 Girona, Spain</span><br style=3D"font-size: 11px;"><br =
style=3D"font-size: 11px;"><span style=3D"font-size: =
11px;">www.marcelswart.eu</span><br style=3D"font-size: 11px;"><span =
style=3D"font-size: 11px;">marcel.swart _ gmail.com</span><br =
style=3D"font-size: 11px;"><br style=3D"font-size: 11px;"><i><span =
style=3D"font-size: 11px;">Disclaimer:</span><br style=3D"font-size: =
11px;"><span style=3D"font-size: 11px;">I </span><span =
style=3D"font-size: 11px;">completely understand </span><span =
style=3D"font-size: 11px;">if you don't have time</span><span =
style=3D"font-size: 11px;"> to work on this until</span><span =
style=3D"font-size: 11px;"> normal </span><span =
style=3D"font-size: 11px;">business hours. </span><span =
style=3D"font-size: 11px;">I won't be expecting an</span><span =
style=3D"font-size: 11px;"> immediate response.</span></i></div>
</div>
<br></div></div></div></div></body></html>=
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