The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculations

✍ Scribed by Andrzej Leś; Ludwik Adamowicz; Maciej J. Nowak; Leszek Lapinski

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 484 KB
• Volume: 48
• Category: Article
• ISSN: 1386-1425
• DOI: 10.1016/0584-8539(92)80144-l

✦ Synopsis

The IR spectra of uracil and thymine predicted theoretically at the ab initio Hartree-Fock level with 6-31G** basis set are reported and compared with Ar matrix experimental spectra. The IR spectra computed at the SCF/6-31G** level reproduce the experimental spectra with an accuracy which allows a reliable vibrational assignment. A split valence basis set, augmented with polarization functions on all atoms, was found to be quite sufficient for a reliable prediction and assignment of the IR absorption bands in the spectra of medium-sized molecules.