Author/Authors :
Yurenko، نويسنده , , Yevgen P. and Zhurakivsky، نويسنده , , Roman O. and Samijlenko، نويسنده , , Svitlana P. and Ghomi، نويسنده , , Mahmoud and Hovorun، نويسنده , , Dmytro M.، نويسنده ,
Abstract :
Based on comprehensive conformational analysis at the DFT B3LYP/6-31G(d,p) level of theory [Ye.P. Yurenko et al., J. Phys. Chem. B, 111 (2007) 9655] 13 types of intramolecular hydrogen bonds (171 in total number, from 1 to 3 H-bonds per conformer) were identified in the 92 allowed conformers of isolated thymidine, a DNA canonical nucleoside. Weak interactions CH⋯O, OH⋯HC and CH⋯HC were analyzed by all the Koch and Popelier criteria of H-bonding. Quite satisfactory linear correlation was found between Grabowski complex measure of H-bond strength Δcom and Iogansen H-bond energy −ΔH for 17 OH⋯O hydrogen bonds.
