DFT Study of conformational flexibilities and interaction profiles of new class of nucleoside analogs having nucleic acid bases pairs (Pyrimidine analogues-Adenine) linked through a 1,2,3-triazole spacer

Autor: Hanane Elayadi, Abderrahim Boutalib, Hassan Bihi Lazrek
Jazyk: angličtina
Rok vydání: 2014
Předmět:
Zdroj: Orbital: The Electronic Journal of Chemistry, Vol 5, Iss 4, Pp 218-224 (2014)
Druh dokumentu: article
ISSN: 1984-6428
Popis: DFT calculations predict the existence of three stable conformations (one opened and two closed conformations) of the new class of nucleoside with various substituents (X = H, CH3, F, Cl, and Br). The calculations predict also that the two closed conformation are stabilized by intramolecular hydrogen bond. The N17–H34 stretching is large red shift by as mush 380–455 cm-1 due to the intramolecular N17–H34…N8 hydrogen bonding. The red shift is accompanied by a large enhancement of the N17–H34 absorption intensity. It shows that these intramolecular hydrogen bonds are classical H–bonds.
Databáze: Directory of Open Access Journals