Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030023" target="_blank" >RIV/61388955:_____/03:54030023 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue?

Popis výsledku v původním jazyce

Three isomers of the guanine dimer (K9K9-1, K9K7-1 and K7K7-1) possessing two N-H...O=C H-bonds were investigated theoretically using the ab initio calculations at the HF/6-31G** level. Amino groups in these isomers were not directly involved in H-bonding. Besides the red shifts of the N-H stretch vibrations (supporting the H-bonded character of these contacts) an unexpected blue shifts of amino N-H stretch vibrations was found and this conclusion fully agrees with published experimental results. The blue shift of the amino group N-H stretch vibrations in all guanine dimer structures was clarified by the planarization of the guanine amino group. Absolute values of harmonic amino N-H stretch frequencies and their shifts upon planarization were verifiedby performing the two-dimensional anharmonic vibrational analysis. The planarization of the guanine amino group cannot be interpreted on the basis of an electrostatic model and is due to redistribution of electron density in subsystems.

Název v anglickém jazyce

Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue?

Popis výsledku anglicky

Three isomers of the guanine dimer (K9K9-1, K9K7-1 and K7K7-1) possessing two N-H...O=C H-bonds were investigated theoretically using the ab initio calculations at the HF/6-31G** level. Amino groups in these isomers were not directly involved in H-bonding. Besides the red shifts of the N-H stretch vibrations (supporting the H-bonded character of these contacts) an unexpected blue shifts of amino N-H stretch vibrations was found and this conclusion fully agrees with published experimental results. The blue shift of the amino group N-H stretch vibrations in all guanine dimer structures was clarified by the planarization of the guanine amino group. Absolute values of harmonic amino N-H stretch frequencies and their shifts upon planarization were verifiedby performing the two-dimensional anharmonic vibrational analysis. The planarization of the guanine amino group cannot be interpreted on the basis of an electrostatic model and is due to redistribution of electron density in subsystems.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

5

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

1290-1294

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—