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

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

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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 hydroge...

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Bibliographic Details
Main Authors: Hanane Elayadi, Abderrahim Boutalib, Hassan Bihi Lazrek
Format: Article
Language:English
Published: Universidade Federal de Mato Grosso do Sul 2014-03-01
Series:Orbital: The Electronic Journal of Chemistry
Subjects:
red shif
hydrogen bond
quantum chemical calculation
DFT
conformational analysis
triazolo-nucleoside
Online Access:http://www.orbital.ufms.br/index.php/Chemistry/article/view/481/pdf
Description
Summary: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.
ISSN:1984-6428
1984-6428

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