Alkali and alkaline-earth metal complexes with tetraoxa[8]circulene sheet: A computational study by DFT and QTAIM methods
RSC Advances, ISSN: 2046-2069, Vol: 5, Issue: 31, Page: 24299-24305
2015
- 29Citations
- 6Captures
Metric Options: Counts1 Year3 YearSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
A series of alkali and alkaline-earth metal ion complexes with the tetraoxa[8]circulene sheet which possess single- and double-decker structure has been designed and studied by the DFT computational method. Bader's topological analysis of the electron density distribution function has been also performed for the studied complexes with the aim to determine their peculiar electronic features. The obtained computational results indicate the definite selectivity in respect to complexation of the s-block metal ions with the tetraoxa[8]circulene-formed nanopores of various sizes. The coordination bonds of the s-block metal centers with the neighbouring oxygen atoms in the studied complexes possess predominantly ionic nature and can be interpreted as low-covalence closed-shell interactions. The total complexation energy for the studied systems has been estimated to be in a wide range of 9-60 kcal mol which indicates their different stability depending on the nanopore size and metal ion radii. For these reasons the synthesis of the tetraoxa[8]circulene sheets is an important task because of their potential applications as biomimetic-type nanopores representing synthetic ionic channels.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84924559377&origin=inward; http://dx.doi.org/10.1039/c4ra13806f; https://xlink.rsc.org/?DOI=C4RA13806F; http://xlink.rsc.org/?DOI=C4RA13806F; http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA13806F; https://dx.doi.org/10.1039/c4ra13806f; https://pubs.rsc.org/en/content/articlelanding/2015/ra/c4ra13806f
Royal Society of Chemistry (RSC)
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know