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TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

Overview of attention for article published in Journal of Physical Chemistry A, February 2015
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Title
TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids
Published in
Journal of Physical Chemistry A, February 2015
DOI 10.1021/jp512468k
Pubmed ID
Authors

Tobias Fahleson, Joanna Kauczor, Patrick Norman, Fabrizio Santoro, Roberto Improta, Sonia Coriani

Abstract

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nuclear acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

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The data shown below were compiled from readership statistics for 29 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 29 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 9 31%
Student > Ph. D. Student 7 24%
Student > Master 4 14%
Student > Bachelor 2 7%
Student > Postgraduate 2 7%
Other 3 10%
Unknown 2 7%
Readers by discipline Count As %
Chemistry 22 76%
Agricultural and Biological Sciences 1 3%
Unknown 6 21%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. 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 21 February 2015.
All research outputs
#22,760,732
of 25,377,790 outputs
Outputs from Journal of Physical Chemistry A
#6,929
of 10,495 outputs
Outputs of similar age
#230,576
of 268,970 outputs
Outputs of similar age from Journal of Physical Chemistry A
#81
of 168 outputs
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