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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<p class="orbitalabstract">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, CH<sub>3</sub>, F, Cl, and Br). The calculations predict also that th...

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Main Authors: Abderrahim Boutalib, Hanane Elayadi, Hassan Bihi Lazrek
Format: Article
Language:English
Published: Universidade Federal de Mato Grosso do Sul 2014-01-01
Series:Orbital: The Electronic Journal of Chemistry
Subjects:
red shift
intramolecular hydrogen bond
quantum chemical calculation
dft
conformational analysis
1,2,3-triazolo-nucleoside.
Online Access:http://orbital.ufms.br/index.php/Chemistry/article/view/481
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spelling doaj-b4f2e754afcf47eb8ba9d6e9bbfe54212021-07-07T19:22:32ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282014-01-015421822410.17807/orbital.v5i4.481225DFT 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 spacerAbderrahim Boutalib0Hanane Elayadi1Hassan Bihi Lazrek2Université Cadi ayyad Faculté des Sciences Semlalia Département de ChimieUnité de Chimie Biomoléculaire et Médicinale (URAC 16) Département de Chimie, Université Cadi Ayyad, Faculté des Sciences Semlalia, B.P. 2390 Marrakech, MoroccoUniversité Cadi ayyad Faculté des Sciences Semlalia Département de Chimie<p class="orbitalabstract">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, CH<sub>3</sub>, F, Cl, and Br). The calculations predict also that the two closed conformation are stabilized by intramolecular hydrogen bond. The N<sub>17</sub>–H<sub>34</sub> stretching is large red shift by as mush 380–455 cm<sup>-1</sup> due to the intramolecular N<sub>17</sub>–H<sub>34</sub>…N<sub>8</sub> 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.</p>http://orbital.ufms.br/index.php/Chemistry/article/view/481red shiftintramolecular hydrogen bondquantum chemical calculationdftconformational analysis1,2,3-triazolo-nucleoside.
collection DOAJ
language English
format Article
sources DOAJ
author Abderrahim Boutalib
Hanane Elayadi
Hassan Bihi Lazrek
spellingShingle Abderrahim Boutalib
Hanane Elayadi
Hassan Bihi Lazrek
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
Orbital: The Electronic Journal of Chemistry
red shift
intramolecular hydrogen bond
quantum chemical calculation
dft
conformational analysis
1,2,3-triazolo-nucleoside.
author_facet Abderrahim Boutalib
Hanane Elayadi
Hassan Bihi Lazrek
author_sort Abderrahim Boutalib
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publisher Universidade Federal de Mato Grosso do Sul
series Orbital: The Electronic Journal of Chemistry
issn 1984-6428
publishDate 2014-01-01
description <p class="orbitalabstract">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, CH<sub>3</sub>, F, Cl, and Br). The calculations predict also that the two closed conformation are stabilized by intramolecular hydrogen bond. The N<sub>17</sub>–H<sub>34</sub> stretching is large red shift by as mush 380–455 cm<sup>-1</sup> due to the intramolecular N<sub>17</sub>–H<sub>34</sub>…N<sub>8</sub> 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.</p>
topic red shift
intramolecular hydrogen bond
quantum chemical calculation
dft
conformational analysis
1,2,3-triazolo-nucleoside.
url http://orbital.ufms.br/index.php/Chemistry/article/view/481
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AT hananeelayadi dftstudyofconformationalflexibilitiesandinteractionprofilesofnewclassofnucleosideanalogshavingnucleicacidbasespairspyrimidineanaloguesadeninelinkedthrougha123triazolespacer
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