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?

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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?

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

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

Publication year

2003

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

6

Country of publishing house

GB - UNITED KINGDOM

Number of pages

5

Pages from-to

1290-1294

UT code for WoS article

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EID of the result in the Scopus database

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