Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F05%3A00013916" target="_blank" >RIV/00216224:14310/05:00013916 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/05:00002198

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density

Original language description

Hydrogen bonding plays a very important role in a wide range of molecular structures and supramolecular complexes. Unfortunately, hydrogen bonds are difficult to quantify by X-ray crystallography because of the low scattering cross-section of hydrogen atoms. As a result, NMR spectroscopy represents very important source of information. Nitrogen atoms are found in the centers of intermolecular hydrogen bonds. Careful analysis and interpretation of nitrogen chemical shift tensor (CST) furnishes a detailedmodel of electron distribution in the system under investigation. Solid-state NMR parameters are correlated with X-ray determined structures. Quantum chemical calculations of chemical shifts allow for detailed analysis of the origin of principal components of the CST. Benefits of studying the structure and intermolecular interactions of purine derivatives by all these methods will be discussed.

Czech name

Stanovení síly N-H...N vodíkové vazby analýzou tenzoru 15N chemického posunu a elektronové hustoty

Czech description

Hydrogen bonding plays a very important role in a wide range of molecular structures and supramolecular complexes. Unfortunately, hydrogen bonds are difficult to quantify by X-ray crystallography because of the low scattering cross-section of hydrogen atoms. As a result, NMR spectroscopy represents very important source of information. Nitrogen atoms are found in the centers of intermolecular hydrogen bonds. Careful analysis and interpretation of nitrogen chemical shift tensor (CST) furnishes a detailedmodel of electron distribution in the system under investigation. Solid-state NMR parameters are correlated with X-ray determined structures. Quantum chemical calculations of chemical shifts allow for detailed analysis of the origin of principal components of the CST. Benefits of studying the structure and intermolecular interactions of purine derivatives by all these methods will be discussed.

Type

D - Article in proceedings

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2005

Confidentiality

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

Article name in the collection

20th NMR Valtice

ISBN

80-210-3678-8

ISSN

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e-ISSN

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Number of pages

1

Pages from-to

21-21

Publisher name

Masaryk university

Place of publication

Brno

Event location

Valtice

Event date

Apr 4, 2005

Type of event by nationality

EUR - Evropská akce

UT code for WoS article

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