Calculations of 19F NMR shieldings in polyfluoro-1-lithioethenes: Role of geometry, solvation and comparison with experimental shifts
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F02%3A00006493" target="_blank" >RIV/60461373:22310/02:00006493 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/02:55033160
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Calculations of 19F NMR shieldings in polyfluoro-1-lithioethenes: Role of geometry, solvation and comparison with experimental shifts
Original language description
19F NMR chemical shielding constants in (E)-1,2-difluoroethenyllithium (1) and trifluoroethenyllithium (2) have been calculated by the SOS-DFPT-IGLO1 method and employed for an assignment of individual signals in experimental 19F NMR spectra of polyfluoro-1-lithioethenes. The role of solvation on equilibrium geometries and consequently on the shielding constants is discussed. In comparison to HF2 or MP2 methods, DFT calculated absolute shielding values for fluoroalkenes differ from the experimental values by an opposite offset error. All methods gave acceptable relative shielding values.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/GA203%2F99%2F1630" target="_blank" >GA203/99/1630: 1-fluoro-1-lithioalkanes and 1-fluoro-1lithio-1-alkanes - synthesis, stability study and synthetic applications</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2002
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 Fluorine Chemistry
ISSN
0022-1139
e-ISSN
—
Volume of the periodical
116
Issue of the periodical within the volume
2
Country of publishing house
BE - BELGIUM
Number of pages
7
Pages from-to
121-127
UT code for WoS article
—
EID of the result in the Scopus database
—