COMPUTATIONAL SUPRAMOLECULAR CHEMISTRY INVESTIGATED BY PUPILS AND UNDERGRADUATE STUDENTS

1^st International Conference on Chemo and BioInformatics, ICCBIKG 2021, (72-80)

AUTHOR(S) / АУТОР(И): T. Capponi, D. Cočič, J. Weigel, T. Basina, B. M. Alzoubi, Rudi van Eldik, R. Puchta

E-ADRESS / Е-АДРЕСА: thomas.capponi@uk-erlangen.de, dusan.cocic@pmf.kg.ac.rs, basina@fosn.wwschool.de, rudi.vaneldik@fau.de, ralph.puchta@fau.de

DOI: 10.46793/ICCBI21.072C

ABSTRACT / САЖЕТАК:

Computational supramolecular chemistry offers an additional possibility to do some practical chemistry in a safe surrounding and with connections to topics beside chemistry together with pupils and undergraduate students. Some case studies including investigations of ion selectivity of cryptands, like Albrecht’s cryptand spaced by a C2H4-bridge, Beer Can or the isomers of [2.2.2], are presented. This report on the work of pupils and students during the past years, focuses also on the question of isomeric cryptands and cryptates.

KEY WORDS / КЉУЧНЕ РЕЧИ:

computational chemistry, educational chemistry, supramolecular chemistry

REFERENCES / ЛИТЕРАТУРА:

Puchta, S. Begel, R. van Eldik, Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) review, Adv. Inorg. Chem., 73 (2019) 445-505.
J. Frisch, et al. Gaussian 09, Revision C.01, (2010) Gaussian, Inc., Wallingford CT.
Albrecht, O.Blau, R.Fröhlich, An Expansible Metalla-cryptand as a Component of a Supramolecular Combinatorial Library Formed from Di(8-hydroxyquinoline) Ligands and Gallium(III) or Zinc(II) Ions, Chem. Eur. J., 5 (1999) 48-56.
Brown, T.Bunchuay, C G. Crane, N.G. White, A.L. Thompson, P.D. Beer, A bis‐ triazacyclononane tris‐pyridyl N9‐azacryptand “beer can” receptor for complexation of alkali metal and lead(II) cations, Chem. Eur. J., 24 (2018) 10434-10442.
Puchta, D. Ćoćić, M. Michel, R. van Eldik, Host-guest complexes of the Beer-Can-cryptand: prediction of ion selectivity by quantum chemical calculations XI, J. Coord. Chem., 72 (2019) 2106- 2114.
Bühl, Dodeka(ethylene)octamine, Chem. Eur. J., 27 (2011) 3575-3578.
Puchta, D. Walter, M.März, S. Begel, R.van Eldik, Host-Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX, Z. Anorg. Allg. Chem., 645 (2019) 701-405.
Begel, A.Scheurer, R.Puchta, R.van Eldik, Host-Guest Complexes of [TriPip222], the Piperazine Analogue of [2.2.2]: Prediction of Ion Selectivity by Quantum Chemical Calculations VIII, Z. Anorg. Allg. Chem., 642 (2016) 395-402.
X.Zhang, R.M.Izatt, K.E.Krakowiak, J.S.Bradshaw, A thermodynamic study of complexion of alkali and alkaline-earth metal ions with low-symmetry cryptands, Inorg. Chim. Acta, 254 (1997) 43-47.
Ćoćić, A.Manaa, S.Siegl, R.Puchta, R.van Eldik, [3.2.1] and [4.1.1] isomers of Lehn’s [2.2.2] Cryptand: Prediction of ion selectivity by quantum chemical calculations XV, Z. Anorg. Allg. Chem., 647 (2021) 915-921.