Repozytorium
Wyszukaj
Kolekcje
Inne
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Autorzy
Rok wydania
2013
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
15
Strony
16965-16975
DOI
10.1039/c3cp52347k
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Adres publiczny
http://dx.doi.org/10.1039/c3cp52347k
Strona internetowa wydawcy
Podobne publikacje
Molecular structure and infrared spectra of 4-fluorophenol: a combined theoretical and spectroscopic study.
Zierkiewicz Wiktor, Michalska D., Czarnik-Matusewicz Bogusława, Rospenk Maria
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cimino Paola, Penocchio Emanuele, Puzzarini Cristina
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Biczysko Małgorzata, Bloino Julien, Brancato Giuseppe, Cacelli Ivo, Cappelli Chiara, Ferretti Alessandro, Lami Alessandro, Monti Susanna, Pedone Alfonso, Prampolini Giacomo, Puzzarini Cristina, Santoro Fabrizio, Trani Fabio, Villani Giovanni