title: Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.
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.
authors.affiliation: Dipartimento di Chimica "Giacomo Ciamician", Università di Bologna, Via F. Selmi 2, I-40126 Bologna, Italy. cristina.puzzarini@unibo.it.
authors.forename: Cristina
authors.initials: C
authors.lastname: Puzzarini
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Biczysko
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Isabel
authors.initials: I
authors.lastname: Peña
authors.forename: Carlos
authors.initials: C
authors.lastname: Cabezas
authors.forename: José L
authors.initials: JL
authors.lastname: Alonso
mesh_terms: D003198:Computer Simulation; D008872:Microwaves; D008958:Models, Molecular; D015394:Molecular Structure; D011687:Purines / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D013889:Thiouracil / Q000737:chemistry*
chemical_list: D011687:Purines; D011743:Pyrimidines; D013889:Thiouracil