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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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Article information


Submitted
05 Jun 2013
Accepted
12 Aug 2013
First published
13 Aug 2013

Phys. Chem. Chem. Phys., 2013,15, 16965-16975
Article type
Paper

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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