Paper accepted to Journal of Inclusion Phenomena

We recently got notice of our paper being accepted for publication in the Journal of Inclusion Phenomena and Macrocyclic Chemistry. We are very pleased with this news! The paper’s title is “Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations” and is being co-authored by Dr. Petronela Petrar, Prof. Dr. Kunsagi-Mate Sandor, the late Prof. Dr. Ioan Silaghi-Dumitrescu and yours truly. Most of the work reported in this article was performed at the Faculty of Chemistry of the Babeş-Bolyai University in Romania and also at Pécsi Tudomanyegyetem in Hungary (one lovely summer that was!)

In this paper we address the calculations of the cavity of a small family of calixarenes and explore the electrostatic interactions present when some s block cations are inserted within. Two main factors affect the stability of the complexes: Fitting. The ratio between the cation radius and the mean size of the cavity; The second factor is the ionic-π interactions with the aromatic rings that make the cavity.

As usual the paper is available in pdf format at your request from this author.

Reference:

Barroso-Flores, Joaquín; Silaghi-Dumitrescu, Ioan; Petrar, P. M.; Kunsagi-Mate, Sandor* Ab initio calculations of electronic interactions in inclusion complexes of calix- and
thiacalix[n]arenes and block s cations J. Incl. Phenomena April 2012
DOI:10.1007/10847-012-0144-6

About these ads

Posted on April 28, 2012, in Articles, Computational Chemistry, Journals, Paper, Theoretical Chemistry and tagged , , , , , , , . Bookmark the permalink. 2 Comments.

  1. Dear Dr.Jacquin,
    I would like to know what does it mean by (DFT functionals with correct asymptomatic behavior), like LB94..etc..And do the much recent functionals like MO6 have this property or not…

    Thanks
    Marawan

    • It means that it correctly describes the electron density behaviour at long nuclear distances. I believe M06 is one of these functionals but you have to check it in the literature, for instance,
      Zhao, Theor. Chem. Acc. 120 (2008) 215

      I hope this helps!

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s

Follow

Get every new post delivered to your Inbox.

Join 1,221 other followers

%d bloggers like this: