| Full text | |
| Author(s): |
Nagurniak, Glaucio R.
[1]
;
Piotrowski, Mauricio J.
[2]
;
Munoz-Castro, Alvaro
[3]
;
Cascaldi, Joao B. S.
[4]
;
Parreira, Renato L. T.
[4]
;
Caramori, Giovanni F.
[5]
Total Authors: 6
|
| Affiliation: | [1] Univ Fed Santa Catarina, Dept Quim, Campus Blumenau, BR-89036004 Blumenau, SC - Brazil
[2] Univ Fed Pelotas, Dept Fis, Campus Univ Capao do Leao, BR-96160000 Pelotas, RS - Brazil
[3] Univ Autonoma Chile, Lab Quim Inorgan & Mat Mol, Llano Subercaceaux 2801, Santiago - Chile
[4] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, Franca, SP - Brazil
[5] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, BR-88040900 Florianopolis, SC - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 22, n. 34, p. 19213-19222, SEP 14 2020. |
| Web of Science Citations: | 2 |
| Abstract | |
The physical nature of host-guest (HG) interactions occurring between molecular triangles and linear anions was explored using density functional theory (DFT) calculations combined with energy decomposition analyses (EDA), nuclear independent chemical shift (NICS), and non-covalent interaction index (NCI). We demonstrate that: (i) in addition to the host being significantly rigid, the strain energies are not negligible, especially for host2; (ii) halogen anions interact mainly by electrostatic forces (Delta E-elst> Delta Eorbtot > Delta E-disp), meanwhile; (iii) trihalogen anions interact mostly by dispersion forces (Delta E-disp> Delta E-elst approximate to Delta Eorbtot). The NICS and NCI calculations corroborate the idea that HG interactions are considerably mediated through dispersion terms, and also indicate an antiaromatic character inside the host walls. (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 |