Open AccessQuantum-chemical investigation of the 1-methylthymine dimer photoproduct: Pyrimidine-(6-4)-pyrimidone adduct
Author(s) -
Miroslav M. Ristić,
Milena Petković,
Mihajlo Etinski
Publication year - 2012
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc120522061r
Subject(s) - conformational isomerism , pyrimidine , chemistry , adduct , photochemistry , dimer , pyrimidine dimer , cyclobutane , quantum chemical , infrared , quantum yield , computational chemistry , molecule , stereochemistry , dna , organic chemistry , physics , quantum mechanics , dna damage , ring (chemistry) , biochemistry , fluorescence
One of the products of a photochemical reaction induced by UV irradiation of 1-methyltimine dimmer is pyrimidine(6-4)pyrimidone. Due to the low yield of this product, it is difficult to examine its geometry and vibrational spectrum. In this study we used quantum chemical methods to characterize pyrimidine(6-4)pyrimidone structure. Its three conformers were optimized and their structures were compared. Their vibrational frequencies in the harmonic approximation are briefly discussed. It is shown that the most significant changes in the infrared spectra arise from formation of hydrogen bonds. All calculations have been performed both in vacuum and in D2O