Probing the flexibility of internal rotation in silylated phenols with the NMR scalar spin-spin coupling constants
Result description
The rotation of a trimethylsiloxy (TMSO) group in three silylated phenols (with ortho substituents -H, -CH3, and -C(CH3)3) was studied with NMR nJ(Si,C), n = 2, 3, 4, 5, scalar spin-spin coupling between the 29Si nucleus of the TMSO group and the 13C nuclei of the phenyl ring. The ab-initio quantum chemistry calculations indicate that inclusion of molecular motion into theoretical modelling of NMR parameters is particularly necessary for molecular systems with large-amplitude internal motions.
Keywords
dynamical averagingSi-29 NMR spectroscopyab-initio calculations
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/67985858:_____/08:00313938
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Probing the flexibility of internal rotation in silylated phenols with the NMR scalar spin-spin coupling constants
Original language description
The rotation of a trimethylsiloxy (TMSO) group in three silylated phenols (with ortho substituents -H, -CH3, and -C(CH3)3) was studied with NMR nJ(Si,C), n = 2, 3, 4, 5, scalar spin-spin coupling between the 29Si nucleus of the TMSO group and the 13C nuclei of the phenyl ring. The ab-initio quantum chemistry calculations indicate that inclusion of molecular motion into theoretical modelling of NMR parameters is particularly necessary for molecular systems with large-amplitude internal motions.
Czech name
Určení flexibility vnitřní rotace v silylovaných fenolech pomocí skalárních spin-spinových štěpících konstant
Czech description
Rotace trimethylsiloxy (TMSO) skupiny ve třech silylovaných fenolech (s ortho substituenty -H, -CH3 a -C(CH3)3) byla zkoumána pomocí NMR nJ(Si,C), n = 2, 3, 4, 5, skalárního spin-spinového štěpení mezi jádry křemíku 29Si v TMSO skupině a uhlíku 13C fenylového kruhu. Ab-initio kvantově chemické výpočty ukazují, že zahrnutí molekulového pohybu do teoretického modelování NMR parametrů je obzvláště nutné pro systémy s vnitřní dynamikou o velkých amplitudách.
Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
112
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
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UT code for WoS article
000256492200020
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2008