| Full text | |
| Author(s): |
Ortolan, Alexandre O.
[1]
;
Ostrom, Ina
[1]
;
Caramori, Giovanni F.
[1]
;
Parreira, Renato L. T.
[2]
;
da Silva, Eder H.
[2]
;
Bickelhaupt, F. Matthias
[3, 4, 5]
Total Authors: 6
|
| Affiliation: | [1] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
[2] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil
[3] Vrije Univ Amsterdam, Dept Theoret Chem, De Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[4] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen - Netherlands
[5] Vrije Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, De Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. 122, n. 12, p. 3328-3336, MAR 29 2018. |
| Web of Science Citations: | 10 |
| Abstract | |
We have explored and analyzed the physical factors through which noncovalent interactions in anion sensing based on calixarene-type hosts can be tuned, using dispersion corrected DFT and Kohn-Sham molecular orbital (KS-MO) theory in conjunction with a canonical energy decomposition analysis (EDA). We find that the host-guest interaction can be enhanced through the introduction of strongly electron withdrawing groups at particular positions of the arene and triazine units in the host molecule as well as by coordination of a metal complex to the arene and triazine rings. Our analyses reveal that the enhanced anion affinity is caused by increasing the electrostatic potential in the heterocalixarene cavities. This insight can be employed to further tune and improve their selectivity for chloride ions. (AU) | |
| FAPESP's process: | 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion |
| Grantee: | Renato Luis Tame Parreira |
| Support Opportunities: | Research Grants - Young Investigators Grants |