From owner-chemistry@ccl.net Sun Feb 16 10:06:01 2020 From: "Tymofii Nikolaienko tim_mail]_[ukr.net" To: CCL Subject: CCL: Isosurface representation of VSCC Message-Id: <-53976-200216050706-32009-a30U/1Kgv52VGUT1SV7jBQ]~[server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Type: multipart/alternative; boundary="------------6C6570360103B58CF34EEE1B" Date: Sun, 16 Feb 2020 12:06:44 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail|*|ukr.net] This is a multi-part message in MIME format. --------------6C6570360103B58CF34EEE1B Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Tobias, although this is not a direct answer, I'd still like to highlight the following publication related to QTAIM methodology in general, and discussing whether or not this analysis does(not) reveal bonding: Z. A. Keyvani, S. Shahbazian, M. Zahedi, Chem. Eur. J. 2016, 22, 5003, https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504862 Roughly speaking, they show that by applying QTAIM to the sum of densities of isolated atoms, one gets almost the same graph of bond paths as if the true molecular density was analyzed. However, the former 'model' density has no information about anyt bonding... Many more similar indications can be found in the papers citing the above one (see, e.g., https://scholar.google.com.ua/scholar?cites=2642471166107455109 ) Best regards, Tymofii Nikolaienko --- Tymofii Nikolaienko, Ph.D., Faculty of Physics, Taras Shevchenko National University of Kyiv 14.02.2020 13:56, Tobias Kraemer tobias.kraemer]~[mu.ie пише: > Sent to CCL by: "Tobias Kraemer" [tobias.kraemer*mu.ie] > Dear all, > > I have a question for those of you with experience in QTAIM analysis, in > particular the Laplacian topology. I have seen a number of of publications > that showed isosurface representations of the Valence-Shell Charge > Concentration (VSCC) regions around a specific atom (in a molecule), nicely > highlighting bonding (bcc) and lonepair (nbcc) regions. One such example > can be found in Stalke's paper Organometallics, 2008, 27, 2306. I have been > playing around with some model systems and the AIMALL software, and whilst > I was able to figure out how to perform a topological analysis of the > Laplacian itself, it is not clear to me how to visualise these VSCC regions > as envelope surfaces. As far as I understand this is not simply a 3D plot > of the Laplacian (or L(rho) function), but I might be wrong. > > Could anybody give me some advise which programs can do this and how it is > done? I'd be curious to learn this and appreciate your help. > > Kind regards, > > Tobias> > > --------------6C6570360103B58CF34EEE1B Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Dear Tobias,

although this is not a direct answer, I'd still like to highlight the following publication related to QTAIM methodology in general,
and discussing whether or not this analysis does(not) reveal bonding:

Z. A. Keyvani, S. Shahbazian, M. Zahedi, Chem. Eur. J. 2016, 22, 5003, https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504862

Roughly speaking, they show that by applying QTAIM to the sum of densities of isolated atoms, one gets almost the same
graph of bond paths as if the true molecular density was analyzed. However, the former 'model' density has no information about
anyt bonding...

Many more similar indications can be found in the papers citing the above one (see, e.g., https://scholar.google.com.ua/scholar?cites=2642471166107455109 )


Best regards,
Tymofii Nikolaienko

---
Tymofii Nikolaienko, Ph.D.,
Faculty of Physics, Taras Shevchenko National University of Kyiv


14.02.2020 13:56, Tobias Kraemer tobias.kraemer]~[mu.ie пише:
Sent to CCL by: "Tobias  Kraemer" [tobias.kraemer*mu.ie]
Dear all,

I have a question for those of you with experience in QTAIM analysis, in 
particular the Laplacian topology. I have seen a number of of publications 
that showed isosurface representations of the Valence-Shell Charge 
Concentration (VSCC) regions around a specific atom (in a molecule), nicely 
highlighting bonding (bcc) and lonepair (nbcc) regions. One such example 
can be found in Stalke's paper Organometallics, 2008, 27, 2306. I have been 
playing around with some model systems and the AIMALL software, and whilst 
I was able to figure out how to perform a topological analysis of the 
Laplacian itself, it is not clear to me how to visualise these VSCC regions 
as envelope surfaces. As far as I understand this is not simply a 3D plot 
of the Laplacian (or L(rho) function), but I might be wrong. 

Could anybody give me some advise which programs can do this and how it is 
done? I'd be curious to learn this and appreciate your help. 

Kind regards,

TobiasE-mail to subscribers: CHEMISTRY.:.ccl.net or use:
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