From owner-chemistry@ccl.net Fri Feb 19 08:14:01 2021 From: "Mo Fateh mo.fateh.]-[.yahoo.com" To: CCL Subject: CCL: How to predict the tendency of metal complex to form dimer and polymer Message-Id: <-54281-210218204928-3361-yyoeKbeQkVsDsxRwq/aFaA]-[server.ccl.net> X-Original-From: "Mo Fateh" Date: Thu, 18 Feb 2021 20:49:27 -0500 Sent to CCL by: "Mo Fateh" [mo.fateh*_*yahoo.com] Dear CCLers, We synthesized some Ruthenium (III) tetradentate complexes and did elemental, thermal, spectroscopic, and magnetic analyses. These analyses shyly suggest that the formation of dimer and polymers. My experimental facilities stand helpless. Thus, I decided to use the computational approach for helping, but I do not know how get started. My primary question: How to predict the tendency of metal complex to form dimer and polymer? Regards, MO Fateh From owner-chemistry@ccl.net Fri Feb 19 08:49:01 2021 From: "Igors Mihailovs igorsm+*+cfi.lu.lv" To: CCL Subject: CCL: A Dalton issue Message-Id: <-54282-210219061943-9361-NjyXNhFisoZ4mj4bzaBm8w,,server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------EBD53D975FDE8F6AE5AC17A1" Date: Fri, 19 Feb 2021 13:19:30 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm*o*cfi.lu.lv] This is a multi-part message in MIME format. --------------EBD53D975FDE8F6AE5AC17A1 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear everyone, If someone is concerned – I contacted prof. Magnus Olsen from Aarhus University who is usually quite active on that forum. This is just the matter of some technical issues and lack of time to tackle them (quite understandably). If someone has issues, prof. Olsen said they can be posted at GitLab (https://gitlab.com/dalton/dalton/-/issues). *_________* Yours sincerely, Igors Mihailovs Research assistant Laboratory of Organic Materials Institute of Solid State Physics University of Latvia www.cfi.lu.lv On 2/11/21 4:16 PM, Igors Mihailovs igorsm=-=cfi.lu.lv wrote: > Dear everyone, > > Has anybody else experienced problems signing in to > forum.daltonprogram.org? I cannot login for months and the counter > usually shows no registered users active, so I started wondering if > there is something sinister going on. > > I tried to contact the administrator via the form on the website but > received no replies yet. > > I do not know if it is relevant to discuss my installation problems > here, or maybe some expert will show up :-) > > *_________* > > Yours sincerely, > Igors Mihailovs > Research assistant > Laboratory of Organic Materials > Institute of Solid State Physics > University of Latvia > > www.cfi.lu.lv > > ISSP University of Latvia --------------EBD53D975FDE8F6AE5AC17A1 Content-Type: multipart/related; boundary="------------30F0AC694A3D1780F7D10268" --------------30F0AC694A3D1780F7D10268 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear everyone,

If someone is concerned – I contacted prof. Magnus Olsen from Aarhus University who is usually quite active on that forum. This is just the matter of some technical issues and lack of time to tackle them (quite understandably). If someone has issues, prof. Olsen said they can be posted at GitLab (https://gitlab.com/dalton/dalton/-/issues).
_________

Yours sincerely,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia

www.cfi.lu.lv

On 2/11/21 4:16 PM, Igors Mihailovs igorsm=-=cfi.lu.lv wrote:
Dear everyone,

Has anybody else experienced problems signing in to forum.daltonprogram.org? I cannot login for months and the counter usually shows no registered users active, so I started wondering if there is something sinister going on.

I tried to contact the administrator via the form on the website but received no replies yet.

I do not know if it is relevant to discuss my installation problems here, or maybe some expert will show up :-)

_________

Yours sincerely,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
www.cfi.lu.lv

ISSP University of Latvia

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<-54283-210219102334-20585-IJN261gTmzr7FfVx9PTphA]~[server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Fri, 19 Feb 2021 16:23:26 +0100 Mime-Version: 1.0 (Mac OS X Mail 13.4 \(3608.120.23.2.4\)) Sent to CCL by: Mariusz Radon [mariusz.radon**gmail.com] > On 19 Feb 2021, at 02:49, Mo Fateh mo.fateh.||.yahoo.com wrote: > > > Sent to CCL by: "Mo Fateh" [mo.fateh*_*yahoo.com] > Dear CCLers, > > We synthesized some Ruthenium (III) tetradentate complexes and did > elemental, thermal, spectroscopic, and magnetic analyses. These analyses > shyly suggest that the formation of dimer and polymers. My experimental > facilities stand helpless. Thus, I decided to use the computational > approach for helping, but I do not know how get started. My primary > question: > > How to predict the tendency of metal complex to form dimer and polymer? > > Regards, > MO Fateh > Dear Mo Fateh: The dimerization constant is determined in a simple way by the Gibbs free energy of the dimerization reaction (M + M -> D). You can find about this in any textbook of physical chemistry, but basically: pK = Delta G / (RT *ln10). Analogously for other olygo- and polymerization reactions... So, in principle, you need calculate the Gibbs free energy changes underlying dimerization (polimerization). To this end you must know the structures of the dimers, trimer, etc (of course you analyze several possibile structure to find most stable ones). But watch out: you need to know free energy, not just energy, and the entropy contribution (-T*S) could be hard to calculate reliably. The solvation effects can also play a major role. And, if it is about TM complex, I suppose that the dimerization may be coupled with acid/base equilibria between different forms. And reliably computing the bonding energies in TM complexes (some additional bond is in dimer compared with monomer) could be challenging for DFT (dependence on the choice of functional, big enough basis set to get reliable results). So, as you see, the calculations you are thinking about is something doable, but you have to be aware that is not a simple project that you will complete in one week or so, and there can be many caveats (especially if protonation/deprotonation equilibria are coupled with the aggregation processes, which is often the case). Best wishes, Mariusz -- Mariusz Radon, Ph.D., D.Sc. Assistant Professor Faculty of Chemistry, Jagiellonian University Address: Gronostajowa 2, 30-387 Krakow, Poland Room C1-06, Phone: 48-12-686-24-89 E-mail: mradon||chemia.uj.edu.pl (mariusz.radon||uj.edu.pl) Web: http://www2.chemia.uj.edu.pl/~mradon ORCID: https://orcid.org/0000-0002-1901-8521