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

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 detailed model 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. 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 detailed model 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. (en)
Title	Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density (en)
skos:prefLabel	Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density Determination of N-H...H hydrogen bond strength by analyzing 15N chemical shift tensor and electron density (en)
skos:notation	RIV/00216224:14310/05:00013916!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021622413), Z(MSM0021622415), Z(MSM6198959218)
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Toušek, Jaromír Sklenář, Vladimír Marek, Radek Marek, Jaromír
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	517626
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/05:00013916
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; hydrogen bond; purine; shift tensor; electron density (en)
http://linked.open.../riv/klicoveSlovo	purine electron density NMR hydrogen bond shift tensor
http://linked.open...ontrolniKodProRIV	[F81F51DEA57B]
http://linked.open...v/mistoKonaniAkce	Valtice
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	20th NMR Valtice
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2005
http://linked.open...iv/tvurceVysledku	Marek, Radek Marek, Jaromír Sklenář, Vladimír Trávníček, Zdeněk Brus, Jiří Toušek, Jaromír
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2005-04-04 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím Molecular basis of cell and tissue regulations Komplexní sloučeniny a oxidy přechodných kovů s využitím v bioaplikacích a nanotechnologiích
number of pages	1 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Masarykova univerzita
https://schema.org/isbn	80-210-3678-8
http://localhost/t...ganizacniJednotka	14310

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 48 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software