Title: Quantum-chemical study, IR spectra, and intramolecular hydrogen bonds in dimeric 5- and 6-methyluracils.
Authors: Naumov, V. A.; Tafipol'skii, M. A.; Reznik, V. S.
Abstract: Comparative analysis of the geometry, atomic charges, force constants, and IR spectra of crystals of isomeric 5- and 6-methyluracils was performed by quantum-chemical methods. Dimeric and trimeric associates of C-methyluracil molecules and their dimers with adenine were calculated in order to estimate the energies of intramolecular hydrogen bonds. Thymine in DNA is impossible to replace by 6-methyluracillargely by steric reasons.
Subjects: COMPARATIVE studies; HYDROGEN; CHEMICAL bonds; GEOMETRY; CRYSTALS; MOLECULES; DIMERS
Publication: Russian Journal of General Chemistry, 2004, Vol 74, Issue 12, p1926
ISSN: 1070-3632
Publication type: Academic Journal
DOI: 10.1007/s11176-005-0120-6

Quantum-chemical study, IR spectra, and intramolecular hydrogen bonds in dimeric 5- and 6-methyluracils.

Naumov, V. A.; Tafipol'skii, M. A.; Reznik, V. S.