Jump to main content
Jump to site search

Issue 15, 2011
Previous Article Next Article

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

Author affiliations

Abstract

The equilibrium structure of uracil has been investigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level in conjunction with a triple-zeta basis set have been carried out. Extrapolation to the basis set limit, performed employing the second-order Møller–Plesset perturbation theory, and inclusion of core-correlation and diffuse-function corrections have also been considered. Based on the available rotational constants for various isotopic species together with corresponding computed vibrational corrections, the semi-experimental equilibrium structure of uracil has been determined for the first time. Theoretical and semi-experimental structures have been found in remarkably good agreement, thus pointing out the limitations of previous experimental determinations. Molecular and spectroscopic properties of uracil have then been studied by means of the composite computational approach introduced for the molecular structure evaluation. Among the results achieved, we mention the revision of the dipole moment. On the whole, it has been proved that the computational procedure presented is able to provide parameters with the proper accuracy to support experimental investigations of large molecules of biological interest.

Graphical abstract: Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

Back to tab navigation

Article information


Submitted
23 Nov 2010
Accepted
09 Feb 2011
First published
16 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 7189-7197
Article type
Paper

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

C. Puzzarini and V. Barone, Phys. Chem. Chem. Phys., 2011, 13, 7189
DOI: 10.1039/C0CP02636K

Social activity

Search articles by author

Spotlight

Advertisements