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Issue 39, 2013
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Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

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Abstract

The computational composite scheme purposely set up for accurately describing the electronic structure and spectroscopic properties of small biomolecules has been applied to the first study of the rotational spectrum of 2-thiouracil. The experimental investigation was made possible thanks to the combination of the laser ablation technique with Fourier transform microwave spectrometers. The joint experimental–computational study allowed us to determine the accurate molecular structure and spectroscopic properties of the title molecule, but more importantly, it demonstrates a reliable approach for the accurate investigation of isolated small biomolecules.

Graphical abstract: Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

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Publication details

The article was received on 05 Jun 2013, accepted on 12 Aug 2013, published on 13 Aug 2013 and first published online on 13 Aug 2013


Article type: Paper
DOI: 10.1039/C3CP52347K
Citation: Phys. Chem. Chem. Phys., 2013,15, 16965-16975
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    Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

    C. Puzzarini, M. Biczysko, V. Barone, I. Peña, C. Cabezas and J. L. Alonso, Phys. Chem. Chem. Phys., 2013, 15, 16965
    DOI: 10.1039/C3CP52347K

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