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Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

Overview of attention for article published in Journal of the Chemical Society, Faraday Transactions, January 2013
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Title
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
Published in
Journal of the Chemical Society, Faraday Transactions, January 2013
DOI 10.1039/c2cp43735j
Pubmed ID
Authors

Matija Zlatar, Maja Gruden-Pavlović, Mireia Güell, Marcel Swart

Abstract

We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(ii) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 17 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 17 100%

Demographic breakdown

Readers by professional status Count As %
Professor 5 29%
Student > Ph. D. Student 3 18%
Researcher 3 18%
Student > Doctoral Student 2 12%
Librarian 1 6%
Other 2 12%
Unknown 1 6%
Readers by discipline Count As %
Chemistry 11 65%
Computer Science 2 12%
Biochemistry, Genetics and Molecular Biology 1 6%
Materials Science 1 6%
Engineering 1 6%
Other 0 0%
Unknown 1 6%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 09 September 2013.
All research outputs
#16,997,104
of 25,756,911 outputs
Outputs from Journal of the Chemical Society, Faraday Transactions
#7,065
of 17,201 outputs
Outputs of similar age
#190,051
of 291,040 outputs
Outputs of similar age from Journal of the Chemical Society, Faraday Transactions
#207
of 326 outputs
Altmetric has tracked 25,756,911 research outputs across all sources so far. This one is in the 31st percentile – i.e., 31% of other outputs scored the same or lower than it.
So far Altmetric has tracked 17,201 research outputs from this source. They receive a mean Attention Score of 2.5. This one has gotten more attention than average, scoring higher than 55% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 291,040 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 32nd percentile – i.e., 32% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 326 others from the same source and published within six weeks on either side of this one. This one is in the 34th percentile – i.e., 34% of its contemporaries scored the same or lower than it.